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

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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).