5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C30H29ClN2O4 — CID 44574637

IUPAC5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C30H29ClN2O4/c1-18(34)33-24-10-7-11-25(35)28(24)32-23-15-30(2,3)16-26(36)27(23)29(33)21-13-12-20(14-22(21)31)37-17-19-8-5-4-6-9-19/h4-14,29,32,35H,15-17H2,1-3H3
InChIKeyVZBRCRRODKYBEF-UHFFFAOYSA-N
MW517.03 g/mol
LogP6.79
Rot. Bonds4

About 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 44574637) has the molecular formula C30H29ClN2O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID44574637
Molecular FormulaC30H29ClN2O4
Molecular Weight517.03 g/mol
Exact Mass516.18
IUPAC Name5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C30H29ClN2O4/c1-18(34)33-24-10-7-11-25(35)28(24)32-23-15-30(2,3)16-26(36)27(23)29(33)21-13-12-20(14-22(21)31)37-17-19-8-5-4-6-9-19/h4-14,29,32,35H,15-17H2,1-3H3
InChIKeyVZBRCRRODKYBEF-UHFFFAOYSA-N
XLogP6.79
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo(b,e)(1,4)diazepin-1-one
CID 44574544
(11S)-10-Acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 44574817
(11r)-10-Acetyl-11-[4-(Benzyloxy)-2-Chlorophenyl]-6-Hydroxy-3,3-Dimethyl-2,3,4,5,10,11-Hexahydro-1h-Dibenzo[b,E][1,4]diazepin-1-One
CID 44592743
5-Acetyl-6-(4-benzyloxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2867190
5-Acetyl-6-(2,4-dichlorophenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574542
5-Acetyl-6-(4-benzyloxy-2-chloro-phenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574636
5-Acetyl-6-(2-chloro-4-phenoxy-phenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574638
5-Acetyl-6-[4-(2-bromophenoxy)-2-chloro-phenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574639
5-Acetyl-6-[4-(2-bromo-6-fluoro-phenoxy)-2-chloro-phenyl]-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574675
6-(4-Benzyloxy-2-chloro-phenyl)-1-hydroxy-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574750
6-(4-Benzyloxy-2-fluoro-phenyl)-1-hydroxy-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574751
6-(4-Benzyloxy-2-bromo-phenyl)-1-hydroxy-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574752

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 44574637) is 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2ccccc2)cc1Cl.
What is the InChIKey of 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is VZBRCRRODKYBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O4/c1-18(34)33-24-10-7-11-25(35)28(24)32-23-15-30(2,3)16-26(36)27(23)29(33)21-13-12-20(14-22(21)31)37-17-19-8-5-4-6-9-19/h4-14,29,32,35H,15-17H2,1-3H3.
What are the key properties of 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 517.03 g/mol, XLogP of 6.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 44574637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).