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

C38H37Cl2N3O5 — CID 71070163

IUPACN-(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
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(O)CCC=C1N(C(=O)CCC(=O)Nc1ccccc1Cl)C2c1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C38H37Cl2N3O5/c1-38(2)20-29-35(32(45)21-38)37(25-16-15-24(19-27(25)40)48-22-23-9-4-3-5-10-23)43(30-13-8-14-31(44)36(30)42-29)34(47)18-17-33(46)41-28-12-7-6-11-26(28)39/h3-7,9-13,15-16,19,37,42,44H,8,14,17-18,20-22H2,1-2H3,(H,41,46)
InChIKeyYUIQOUVKLUUBBF-UHFFFAOYSA-N
MW686.64 g/mol
LogP8.55
Rot. Bonds8

About 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

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 (PubChem CID 71070163) has the molecular formula C38H37Cl2N3O5 and a molecular weight of 686.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID71070163
Molecular FormulaC38H37Cl2N3O5
Molecular Weight686.64 g/mol
Exact Mass685.21
IUPAC NameN-(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
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(O)CCC=C1N(C(=O)CCC(=O)Nc1ccccc1Cl)C2c1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C38H37Cl2N3O5/c1-38(2)20-29-35(32(45)21-38)37(25-16-15-24(19-27(25)40)48-22-23-9-4-3-5-10-23)43(30-13-8-14-31(44)36(30)42-29)34(47)18-17-33(46)41-28-12-7-6-11-26(28)39/h3-7,9-13,15-16,19,37,42,44H,8,14,17-18,20-22H2,1-2H3,(H,41,46)
InChIKeyYUIQOUVKLUUBBF-UHFFFAOYSA-N
XLogP8.55
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.64
LogP ≤ 58.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
9-(2-ethoxy-4-phenylmethoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 23769917
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
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
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
(2-amino-2-oxoethyl) 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate
CID 71070023
9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one
CID 139922828
9,9-dimethyl-6-(2-phenylmethoxyphenyl)-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3130507

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)C2=C(C1)NC1=C(O)CCC=C1N(C(=O)CCC(=O)Nc1ccccc1Cl)C2c1ccc(OCc2ccccc2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is YUIQOUVKLUUBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37Cl2N3O5/c1-38(2)20-29-35(32(45)21-38)37(25-16-15-24(19-27(25)40)48-22-23-9-4-3-5-10-23)43(30-13-8-14-31(44)36(30)42-29)34(47)18-17-33(46)41-28-12-7-6-11-26(28)39/h3-7,9-13,15-16,19,37,42,44H,8,14,17-18,20-22H2,1-2H3,(H,41,46).
What are the key properties of 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?
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 has a molecular weight of 686.64 g/mol, XLogP of 8.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71070163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).