diphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate

C27H20N2O4 — CID 67223885

IUPACdiphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
SMILESO=C(Oc1ccccc1)N1CN(C(=O)Oc2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H20N2O4/c30-26(32-20-11-3-1-4-12-20)28-19-29(27(31)33-21-13-5-2-6-14-21)25-18-10-8-16-23(25)22-15-7-9-17-24(22)28/h1-18H,19H2
InChIKeyYRWVCDLOOGQWIH-UHFFFAOYSA-N
MW436.47 g/mol
LogP6.34
Rot. Bonds2

About diphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate

diphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate (PubChem CID 67223885) has the molecular formula C27H20N2O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is diphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate.

Molecular Properties

Compound Namediphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
PubChem CID67223885
Molecular FormulaC27H20N2O4
Molecular Weight436.47 g/mol
Exact Mass436.14
IUPAC Namediphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
SMILESO=C(Oc1ccccc1)N1CN(C(=O)Oc2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H20N2O4/c30-26(32-20-11-3-1-4-12-20)28-19-29(27(31)33-21-13-5-2-6-14-21)25-18-10-8-16-23(25)22-15-7-9-17-24(22)28/h1-18H,19H2
InChIKeyYRWVCDLOOGQWIH-UHFFFAOYSA-N
XLogP6.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze diphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
CID 67225475
bis(2-butylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
CID 67224777
phenyl benzo[b][1]benzazepine-11-carboxylate
CID 110168207
phenyl 2-oxo-3H-indole-1-carboxylate
CID 15469893
phenyl 4-(2-fluorophenyl)piperazine-1-carboxylate
CID 3414404
diphenyl diazinane-1,2-dicarboxylate
CID 139696788
phenyl 3-carbonochloridoyl-2-oxoimidazolidine-1-carboxylate
CID 12771227
phenyl 2-oxopiperidine-1-carboxylate
CID 10036365
bis(2,3-didecylphenyl) 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
CID 87315175
phenyl 2-sulfanylideneimidazolidine-1-carboxylate
CID 139667776
phenyl 2-oxo-1,3-diazepane-1-carboxylate
CID 58856696
(4-phenoxyphenyl) pyrrolidine-1-carboxylate
CID 54080617

Frequently Asked Questions

What is the IUPAC name of diphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate?
The IUPAC name of diphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate (CID 67223885) is diphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate.
What is the SMILES notation for diphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate?
The canonical SMILES for diphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate is O=C(Oc1ccccc1)N1CN(C(=O)Oc2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of diphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate?
The InChIKey is YRWVCDLOOGQWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O4/c30-26(32-20-11-3-1-4-12-20)28-19-29(27(31)33-21-13-5-2-6-14-21)25-18-10-8-16-23(25)22-15-7-9-17-24(22)28/h1-18H,19H2.
What are the key properties of diphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate?
diphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate has a molecular weight of 436.47 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate is sourced from PubChem (CID 67223885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).