6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11H-benzo[b][1,4]benzodiazepine-3-carboxamide

C27H19F2N3O — CID 135446388

IUPAC6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11H-benzo[b][1,4]benzodiazepine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1N2
InChIInChI=1S/C27H19F2N3O/c28-20-10-5-17(6-11-20)16-30-27(33)19-9-14-24-25(15-19)32-26(18-7-12-21(29)13-8-18)22-3-1-2-4-23(22)31-24/h1-15,31H,16H2,(H,30,33)
InChIKeyXTGSCSZZBNLRAO-UHFFFAOYSA-N
MW439.47 g/mol
LogP6.12
Rot. Bonds4

About 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11H-benzo[b][1,4]benzodiazepine-3-carboxamide

6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11H-benzo[b][1,4]benzodiazepine-3-carboxamide (PubChem CID 135446388) has the molecular formula C27H19F2N3O and a molecular weight of 439.47 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11H-benzo[b][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11H-benzo[b][1,4]benzodiazepine-3-carboxamide
PubChem CID135446388
Molecular FormulaC27H19F2N3O
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11H-benzo[b][1,4]benzodiazepine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1N2
InChIInChI=1S/C27H19F2N3O/c28-20-10-5-17(6-11-20)16-30-27(33)19-9-14-24-25(15-19)32-26(18-7-12-21(29)13-8-18)22-3-1-2-4-23(22)31-24/h1-15,31H,16H2,(H,30,33)
InChIKeyXTGSCSZZBNLRAO-UHFFFAOYSA-N
XLogP6.12
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11H-benzo[b][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11H-benzo[b][1,4]benzodiazepine-3-carboxamide (CID 135446388) is 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11H-benzo[b][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11H-benzo[b][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11H-benzo[b][1,4]benzodiazepine-3-carboxamide is O=C(NCc1ccc(F)cc1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1N2.
What is the InChIKey of 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11H-benzo[b][1,4]benzodiazepine-3-carboxamide?
The InChIKey is XTGSCSZZBNLRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N3O/c28-20-10-5-17(6-11-20)16-30-27(33)19-9-14-24-25(15-19)32-26(18-7-12-21(29)13-8-18)22-3-1-2-4-23(22)31-24/h1-15,31H,16H2,(H,30,33).
What are the key properties of 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11H-benzo[b][1,4]benzodiazepine-3-carboxamide?
6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11H-benzo[b][1,4]benzodiazepine-3-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-11H-benzo[b][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 135446388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).