methyl 4-[9-(4-methylphenyl)-7-oxo-5-(2-phenylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate

C36H32N2O4 — CID 3957509

IUPACmethyl 4-[9-(4-methylphenyl)-7-oxo-5-(2-phenylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C36H32N2O4/c1-23-12-14-25(15-13-23)28-21-30-34(32(39)22-28)35(26-16-18-27(19-17-26)36(41)42-2)38(31-11-7-6-10-29(31)37-30)33(40)20-24-8-4-3-5-9-24/h3-19,28,35,37H,20-22H2,1-2H3
InChIKeyKFHIYXQKPYEBNI-UHFFFAOYSA-N
MW556.66 g/mol
LogP6.92
Rot. Bonds5

About methyl 4-[9-(4-methylphenyl)-7-oxo-5-(2-phenylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate

methyl 4-[9-(4-methylphenyl)-7-oxo-5-(2-phenylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate (PubChem CID 3957509) has the molecular formula C36H32N2O4 and a molecular weight of 556.66 g/mol. Its IUPAC name is methyl 4-[9-(4-methylphenyl)-7-oxo-5-(2-phenylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[9-(4-methylphenyl)-7-oxo-5-(2-phenylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
PubChem CID3957509
Molecular FormulaC36H32N2O4
Molecular Weight556.66 g/mol
Exact Mass556.24
IUPAC Namemethyl 4-[9-(4-methylphenyl)-7-oxo-5-(2-phenylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C36H32N2O4/c1-23-12-14-25(15-13-23)28-21-30-34(32(39)22-28)35(26-16-18-27(19-17-26)36(41)42-2)38(31-11-7-6-10-29(31)37-30)33(40)20-24-8-4-3-5-9-24/h3-19,28,35,37H,20-22H2,1-2H3
InChIKeyKFHIYXQKPYEBNI-UHFFFAOYSA-N
XLogP6.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[9-(4-methylphenyl)-7-oxo-5-(2-phenylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate with MolForge

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Related Compounds

4-[(6S,9S)-6-(4-methoxycarbonylphenyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1386942
methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1044554
methyl 4-[(6R,9S)-9-(4-methoxyphenyl)-7-oxo-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1426255
(6S,9S)-5-acetyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1020840
4-[(6R,9S)-6-(4-methylphenyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1212380
9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3328728
(6R,9S)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493194
(6S,9R)-5-acetyl-6-(4-methoxyphenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493090
(6S,9S)-9-(4-methoxyphenyl)-5-(2-phenylacetyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 98215107
(6S,9S)-5-benzoyl-6-(4-methoxyphenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 51461337
(6S,9R)-5-hexanoyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40902098
4-[(6S,9R)-9-(4-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1493198

Frequently Asked Questions

What is the IUPAC name of methyl 4-[9-(4-methylphenyl)-7-oxo-5-(2-phenylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
The IUPAC name of methyl 4-[9-(4-methylphenyl)-7-oxo-5-(2-phenylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate (CID 3957509) is methyl 4-[9-(4-methylphenyl)-7-oxo-5-(2-phenylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[9-(4-methylphenyl)-7-oxo-5-(2-phenylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
The canonical SMILES for methyl 4-[9-(4-methylphenyl)-7-oxo-5-(2-phenylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate is COC(=O)c1ccc(C2C3=C(CC(c4ccc(C)cc4)CC3=O)Nc3ccccc3N2C(=O)Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[9-(4-methylphenyl)-7-oxo-5-(2-phenylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
The InChIKey is KFHIYXQKPYEBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O4/c1-23-12-14-25(15-13-23)28-21-30-34(32(39)22-28)35(26-16-18-27(19-17-26)36(41)42-2)38(31-11-7-6-10-29(31)37-30)33(40)20-24-8-4-3-5-9-24/h3-19,28,35,37H,20-22H2,1-2H3.
What are the key properties of methyl 4-[9-(4-methylphenyl)-7-oxo-5-(2-phenylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
methyl 4-[9-(4-methylphenyl)-7-oxo-5-(2-phenylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate has a molecular weight of 556.66 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[9-(4-methylphenyl)-7-oxo-5-(2-phenylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate is sourced from PubChem (CID 3957509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).