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

C32H33ClN2O4 — CID 44574750

IUPAC6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)C(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C32H33ClN2O4/c1-19(2)31(38)35-25-11-8-12-26(36)29(25)34-24-16-32(3,4)17-27(37)28(24)30(35)22-14-13-21(15-23(22)33)39-18-20-9-6-5-7-10-20/h5-15,19,30,34,36H,16-18H2,1-4H3
InChIKeyTXJCEUUFBOJAPE-UHFFFAOYSA-N
MW545.08 g/mol
LogP7.42
Rot. Bonds5

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

6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 44574750) has the molecular formula C32H33ClN2O4 and a molecular weight of 545.08 g/mol. Its IUPAC name is 6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID44574750
Molecular FormulaC32H33ClN2O4
Molecular Weight545.08 g/mol
Exact Mass544.21
IUPAC Name6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)C(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C32H33ClN2O4/c1-19(2)31(38)35-25-11-8-12-26(36)29(25)34-24-16-32(3,4)17-27(37)28(24)30(35)22-14-13-21(15-23(22)33)39-18-20-9-6-5-7-10-20/h5-15,19,30,34,36H,16-18H2,1-4H3
InChIKeyTXJCEUUFBOJAPE-UHFFFAOYSA-N
XLogP7.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.08
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 44574750) is 6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(C)C(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2ccccc2)cc1Cl.
What is the InChIKey of 6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is TXJCEUUFBOJAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O4/c1-19(2)31(38)35-25-11-8-12-26(36)29(25)34-24-16-32(3,4)17-27(37)28(24)30(35)22-14-13-21(15-23(22)33)39-18-20-9-6-5-7-10-20/h5-15,19,30,34,36H,16-18H2,1-4H3.
What are the key properties of 6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 545.08 g/mol, XLogP of 7.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 44574750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).