B5X

(6R)-1-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one

Created:	2019-01-17
Last modified:	2019-08-21

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1 entries where B5X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	57
Aromatic Bond Count	17

2D diagram of B5X

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Chemical Component Summary
Name	(6R)-1-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one
Systematic Name (OpenEye OEToolkits)	(6~{R})-1-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]-6-propan-2-yl-6,7-dihydro-5~{H}-benzotriazol-4-one
Formula	C₂₃ H₂₄ F₂ N₄ O
Molecular Weight	410.46
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)[CH]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cccc(c4)N(C)C)c2C1
SMILES	OpenEye OEToolkits	2.0.6	CC(C)C1Cc2c(nnn2c3cc(c(c(c3)F)c4cccc(c4)N(C)C)F)C(=O)C1
Canonical SMILES	CACTVS	3.385	CC(C)[C@H]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cccc(c4)N(C)C)c2C1
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)[C@@H]1Cc2c(nnn2c3cc(c(c(c3)F)c4cccc(c4)N(C)C)F)C(=O)C1
InChI	InChI	1.03	InChI=1S/C23H24F2N4O/c1-13(2)15-9-20-23(21(30)10-15)26-27-29(20)17-11-18(24)22(19(25)12-17)14-6-5-7-16(8-14)28(3)4/h5-8,11-13,15H,9-10H2,1-4H3/t15-/m1/s1
InChIKey	InChI	1.03	XGSICBDUCCZAFB-OAHLLOKOSA-N

Related Resource References

Resource Name	Reference
PubChem	138857394

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