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

C29H27ClN2O4 — CID 44574638

IUPAC5-acetyl-6-(2-chloro-4-phenoxyphenyl)-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(Oc2ccccc2)cc1Cl
InChIInChI=1S/C29H27ClN2O4/c1-17(33)32-23-10-7-11-24(34)27(23)31-22-15-29(2,3)16-25(35)26(22)28(32)20-13-12-19(14-21(20)30)36-18-8-5-4-6-9-18/h4-14,28,31,34H,15-16H2,1-3H3
InChIKeyNUWZEYGRQJGLMU-UHFFFAOYSA-N
MW503.00 g/mol
LogP7.00
Rot. Bonds3

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

5-acetyl-6-(2-chloro-4-phenoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 44574638) has the molecular formula C29H27ClN2O4 and a molecular weight of 503.00 g/mol. Its IUPAC name is 5-acetyl-6-(2-chloro-4-phenoxyphenyl)-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-phenoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID44574638
Molecular FormulaC29H27ClN2O4
Molecular Weight503.00 g/mol
Exact Mass502.17
IUPAC Name5-acetyl-6-(2-chloro-4-phenoxyphenyl)-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(Oc2ccccc2)cc1Cl
InChIInChI=1S/C29H27ClN2O4/c1-17(33)32-23-10-7-11-24(34)27(23)31-22-15-29(2,3)16-25(35)26(22)28(32)20-13-12-19(14-21(20)30)36-18-8-5-4-6-9-18/h4-14,28,31,34H,15-16H2,1-3H3
InChIKeyNUWZEYGRQJGLMU-UHFFFAOYSA-N
XLogP7.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 57.00
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 5-acetyl-6-(2-chloro-4-phenoxyphenyl)-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-phenoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 44574638) is 5-acetyl-6-(2-chloro-4-phenoxyphenyl)-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-phenoxyphenyl)-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-phenoxyphenyl)-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(Oc2ccccc2)cc1Cl.
What is the InChIKey of 5-acetyl-6-(2-chloro-4-phenoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is NUWZEYGRQJGLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O4/c1-17(33)32-23-10-7-11-24(34)27(23)31-22-15-29(2,3)16-25(35)26(22)28(32)20-13-12-19(14-21(20)30)36-18-8-5-4-6-9-18/h4-14,28,31,34H,15-16H2,1-3H3.
What are the key properties of 5-acetyl-6-(2-chloro-4-phenoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-acetyl-6-(2-chloro-4-phenoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 503.00 g/mol, XLogP of 7.00, 3 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-phenoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 44574638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).