6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C26H24N2O3 — CID 17063745

IUPAC6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccccc1C1CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(O)cc1
InChIInChI=1S/C26H24N2O3/c1-31-24-9-5-2-6-19(24)17-14-22-25(23(30)15-17)26(16-10-12-18(29)13-11-16)28-21-8-4-3-7-20(21)27-22/h2-13,17,26-29H,14-15H2,1H3
InChIKeyFINVPSGSVKBMEA-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.38
Rot. Bonds3

About 6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17063745) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17063745
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccccc1C1CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(O)cc1
InChIInChI=1S/C26H24N2O3/c1-31-24-9-5-2-6-19(24)17-14-22-25(23(30)15-17)26(16-10-12-18(29)13-11-16)28-21-8-4-3-7-20(21)27-22/h2-13,17,26-29H,14-15H2,1H3
InChIKeyFINVPSGSVKBMEA-UHFFFAOYSA-N
XLogP5.38
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

9-(2-methoxyphenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6499244
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140379
6-(3,4-dichlorophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061260
6-(3-bromo-4-methoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065170
9-(2-methoxyphenyl)-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6499216
9-(2-methoxyphenyl)-6-(3-phenoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062133
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038741
6-(2-ethoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063686
(6R,9S)-6-(4-methoxyphenyl)-9-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51450302
9-(2,5-dimethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061797
(6S,9S)-6-phenyl-9-(2-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 51449546
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092154

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17063745) is 6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccccc1C1CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(O)cc1.
What is the InChIKey of 6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FINVPSGSVKBMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-31-24-9-5-2-6-19(24)17-14-22-25(23(30)15-17)26(16-10-12-18(29)13-11-16)28-21-8-4-3-7-20(21)27-22/h2-13,17,26-29H,14-15H2,1H3.
What are the key properties of 6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 412.49 g/mol, XLogP of 5.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17063745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).