9H3

1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one

Created:	2018-04-27
Last modified:	2019-04-03

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1 entries where 9H3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	6

2D diagram of 9H3

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Chemical Component Summary
Name	1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one
Systematic Name (OpenEye OEToolkits)	1'-(4-oxidanylidene-5,6,7,8-tetrahydro-3~{H}-quinazolin-2-yl)spiro[1-benzofuran-3,4'-piperidine]-2-one
Formula	C₂₀ H₂₁ N₃ O₃
Molecular Weight	351.399
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C15(C(Oc2c1cccc2)=O)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
SMILES	CACTVS	3.385	O=C1NC(=NC2=C1CCCC2)N3CCC4(CC3)C(=O)Oc5ccccc45
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)C3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)C(=O)O2
Canonical SMILES	CACTVS	3.385	O=C1NC(=NC2=C1CCCC2)N3CCC4(CC3)C(=O)Oc5ccccc45
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)C3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)C(=O)O2
InChI	InChI	1.03	InChI=1S/C20H21N3O3/c24-17-13-5-1-3-7-15(13)21-19(22-17)23-11-9-20(10-12-23)14-6-2-4-8-16(14)26-18(20)25/h2,4,6,8H,1,3,5,7,9-12H2,(H,21,22,24)
InChIKey	InChI	1.03	XGTNOTWEBRRAKO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	138594785

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.