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

C35H30N2O5 — CID 3489086

IUPACmethyl 4-[5-benzoyl-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1
InChIInChI=1S/C35H30N2O5/c1-41-27-18-16-22(17-19-27)26-20-29-32(31(38)21-26)33(23-12-14-25(15-13-23)35(40)42-2)37(30-11-7-6-10-28(30)36-29)34(39)24-8-4-3-5-9-24/h3-19,26,33,36H,20-21H2,1-2H3
InChIKeyGGQPJZBVFPWEKT-UHFFFAOYSA-N
MW558.63 g/mol
LogP6.70
Rot. Bonds5

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

methyl 4-[5-benzoyl-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate (PubChem CID 3489086) has the molecular formula C35H30N2O5 and a molecular weight of 558.63 g/mol. Its IUPAC name is methyl 4-[5-benzoyl-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-benzoyl-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
PubChem CID3489086
Molecular FormulaC35H30N2O5
Molecular Weight558.63 g/mol
Exact Mass558.22
IUPAC Namemethyl 4-[5-benzoyl-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1
InChIInChI=1S/C35H30N2O5/c1-41-27-18-16-22(17-19-27)26-20-29-32(31(38)21-26)33(23-12-14-25(15-13-23)35(40)42-2)37(30-11-7-6-10-28(30)36-29)34(39)24-8-4-3-5-9-24/h3-19,26,33,36H,20-21H2,1-2H3
InChIKeyGGQPJZBVFPWEKT-UHFFFAOYSA-N
XLogP6.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-benzoyl-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
The IUPAC name of methyl 4-[5-benzoyl-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate (CID 3489086) is methyl 4-[5-benzoyl-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[5-benzoyl-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
The canonical SMILES for methyl 4-[5-benzoyl-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate is COC(=O)c1ccc(C2C3=C(CC(c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[5-benzoyl-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
The InChIKey is GGQPJZBVFPWEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O5/c1-41-27-18-16-22(17-19-27)26-20-29-32(31(38)21-26)33(23-12-14-25(15-13-23)35(40)42-2)37(30-11-7-6-10-28(30)36-29)34(39)24-8-4-3-5-9-24/h3-19,26,33,36H,20-21H2,1-2H3.
What are the key properties of methyl 4-[5-benzoyl-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?
methyl 4-[5-benzoyl-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate has a molecular weight of 558.63 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-benzoyl-9-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate is sourced from PubChem (CID 3489086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).