4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxo-N-(2-oxooxolan-3-yl)butanamide

C36H38ClN3O7 — CID 71070039

IUPAC4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxo-N-(2-oxooxolan-3-yl)butanamide
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(O)CCC=C1N(C(=O)CCC(=O)NC1CCOC1=O)C2c1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C36H38ClN3O7/c1-36(2)18-26-32(29(42)19-36)34(23-12-11-22(17-24(23)37)47-20-21-7-4-3-5-8-21)40(27-9-6-10-28(41)33(27)39-26)31(44)14-13-30(43)38-25-15-16-46-35(25)45/h3-5,7-9,11-12,17,25,34,39,41H,6,10,13-16,18-20H2,1-2H3,(H,38,43)
InChIKeyGRJPRSPYIYBELQ-UHFFFAOYSA-N
MW660.17 g/mol
LogP5.69
Rot. Bonds8

About 4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxo-N-(2-oxooxolan-3-yl)butanamide

4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxo-N-(2-oxooxolan-3-yl)butanamide (PubChem CID 71070039) has the molecular formula C36H38ClN3O7 and a molecular weight of 660.17 g/mol. Its IUPAC name is 4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxo-N-(2-oxooxolan-3-yl)butanamide.

Molecular Properties

Compound Name4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxo-N-(2-oxooxolan-3-yl)butanamide
PubChem CID71070039
Molecular FormulaC36H38ClN3O7
Molecular Weight660.17 g/mol
Exact Mass659.24
IUPAC Name4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxo-N-(2-oxooxolan-3-yl)butanamide
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(O)CCC=C1N(C(=O)CCC(=O)NC1CCOC1=O)C2c1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C36H38ClN3O7/c1-36(2)18-26-32(29(42)19-36)34(23-12-11-22(17-24(23)37)47-20-21-7-4-3-5-8-21)40(27-9-6-10-28(41)33(27)39-26)31(44)14-13-30(43)38-25-15-16-46-35(25)45/h3-5,7-9,11-12,17,25,34,39,41H,6,10,13-16,18-20H2,1-2H3,(H,38,43)
InChIKeyGRJPRSPYIYBELQ-UHFFFAOYSA-N
XLogP5.69
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.17
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxo-N-(2-oxooxolan-3-yl)butanamide with MolForge

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Launch Full Analysis

Related Compounds

N-(2-chlorophenyl)-4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanamide
CID 71070163
1-[(6R)-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-morpholin-4-ylpiperidin-1-yl)butane-1,4-dione
CID 71070062
1-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 71070136
2-[[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]sulfonyl]-N-methylsulfonylacetamide
CID 25151694
6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;methyl 3-sulfanylpropanoate
CID 143736119
N-(2-oxooxolan-3-yl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 2998651
9-(2-ethoxy-4-phenylmethoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 23769917
6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574813
6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 143735570
(4R)-7,7-dimethyl-4-(3-phenylmethoxyphenyl)-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7860441
9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one
CID 139922828
6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574809

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxo-N-(2-oxooxolan-3-yl)butanamide?
The IUPAC name of 4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxo-N-(2-oxooxolan-3-yl)butanamide (CID 71070039) is 4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxo-N-(2-oxooxolan-3-yl)butanamide.
What is the SMILES notation for 4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxo-N-(2-oxooxolan-3-yl)butanamide?
The canonical SMILES for 4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxo-N-(2-oxooxolan-3-yl)butanamide is CC1(C)CC(=O)C2=C(C1)NC1=C(O)CCC=C1N(C(=O)CCC(=O)NC1CCOC1=O)C2c1ccc(OCc2ccccc2)cc1Cl.
What is the InChIKey of 4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxo-N-(2-oxooxolan-3-yl)butanamide?
The InChIKey is GRJPRSPYIYBELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN3O7/c1-36(2)18-26-32(29(42)19-36)34(23-12-11-22(17-24(23)37)47-20-21-7-4-3-5-8-21)40(27-9-6-10-28(41)33(27)39-26)31(44)14-13-30(43)38-25-15-16-46-35(25)45/h3-5,7-9,11-12,17,25,34,39,41H,6,10,13-16,18-20H2,1-2H3,(H,38,43).
What are the key properties of 4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxo-N-(2-oxooxolan-3-yl)butanamide?
4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxo-N-(2-oxooxolan-3-yl)butanamide has a molecular weight of 660.17 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-2,3,6,8,10,11-hexahydrobenzo[b][1,4]benzodiazepin-5-yl]-4-oxo-N-(2-oxooxolan-3-yl)butanamide is sourced from PubChem (CID 71070039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).