methyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate

C34H30N2O6S — CID 4245851

IUPACmethyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(c4ccc(OC)c(OC)c4)CC3=O)Nc3ccccc3N2C(=O)c2cccs2)cc1
InChIInChI=1S/C34H30N2O6S/c1-40-28-15-14-22(19-29(28)41-2)23-17-25-31(27(37)18-23)32(20-10-12-21(13-11-20)34(39)42-3)36(33(38)30-9-6-16-43-30)26-8-5-4-7-24(26)35-25/h4-16,19,23,32,35H,17-18H2,1-3H3
InChIKeyLWOGOHBSVIGFHK-UHFFFAOYSA-N
MW594.69 g/mol
LogP6.77
Rot. Bonds6

About methyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate

methyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate (PubChem CID 4245851) has the molecular formula C34H30N2O6S and a molecular weight of 594.69 g/mol. Its IUPAC name is methyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
PubChem CID4245851
Molecular FormulaC34H30N2O6S
Molecular Weight594.69 g/mol
Exact Mass594.18
IUPAC Namemethyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(c4ccc(OC)c(OC)c4)CC3=O)Nc3ccccc3N2C(=O)c2cccs2)cc1
InChIInChI=1S/C34H30N2O6S/c1-40-28-15-14-22(19-29(28)41-2)23-17-25-31(27(37)18-23)32(20-10-12-21(13-11-20)34(39)42-3)36(33(38)30-9-6-16-43-30)26-8-5-4-7-24(26)35-25/h4-16,19,23,32,35H,17-18H2,1-3H3
InChIKeyLWOGOHBSVIGFHK-UHFFFAOYSA-N
XLogP6.77
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(6S,9R)-5-benzoyl-7-oxo-9-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1394851
(6R,9R)-5-acetyl-6-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 994489
(6R,9S)-9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1427609
(6S,9R)-5-acetyl-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1128147
5-acetyl-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2882890
(6S,9S)-5-acetyl-6-(3-chlorophenyl)-9-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493166
(6S,9S)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 92905548
(6R,9R)-6-(4-fluorophenyl)-3-methyl-9-phenyl-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1213523
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
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
(6S,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27847801
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
The IUPAC name of methyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate (CID 4245851) is methyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
The canonical SMILES for methyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate is COC(=O)c1ccc(C2C3=C(CC(c4ccc(OC)c(OC)c4)CC3=O)Nc3ccccc3N2C(=O)c2cccs2)cc1.
What is the InChIKey of methyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
The InChIKey is LWOGOHBSVIGFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O6S/c1-40-28-15-14-22(19-29(28)41-2)23-17-25-31(27(37)18-23)32(20-10-12-21(13-11-20)34(39)42-3)36(33(38)30-9-6-16-43-30)26-8-5-4-7-24(26)35-25/h4-16,19,23,32,35H,17-18H2,1-3H3.
What are the key properties of methyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
methyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate has a molecular weight of 594.69 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[9-(3,4-dimethoxyphenyl)-7-oxo-5-(thiophene-2-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate is sourced from PubChem (CID 4245851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).