2,5-dichloro-N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]benzamide

C27H19Cl2N3O2 — CID 67624349

IUPAC2,5-dichloro-N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2c3ccccc3CNc3ccccc32)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C27H19Cl2N3O2/c28-19-11-14-22(29)21(15-19)26(33)31-20-12-9-17(10-13-20)27(34)32-24-7-3-1-5-18(24)16-30-23-6-2-4-8-25(23)32/h1-15,30H,16H2,(H,31,33)
InChIKeyBAFSPUOZJKKPNT-UHFFFAOYSA-N
MW488.37 g/mol
LogP7.15
Rot. Bonds3

About 2,5-dichloro-N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]benzamide

2,5-dichloro-N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]benzamide (PubChem CID 67624349) has the molecular formula C27H19Cl2N3O2 and a molecular weight of 488.37 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]benzamide
PubChem CID67624349
Molecular FormulaC27H19Cl2N3O2
Molecular Weight488.37 g/mol
Exact Mass487.09
IUPAC Name2,5-dichloro-N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2c3ccccc3CNc3ccccc32)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C27H19Cl2N3O2/c28-19-11-14-22(29)21(15-19)26(33)31-20-12-9-17(10-13-20)27(34)32-24-7-3-1-5-18(24)16-30-23-6-2-4-8-25(23)32/h1-15,30H,16H2,(H,31,33)
InChIKeyBAFSPUOZJKKPNT-UHFFFAOYSA-N
XLogP7.15
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.37
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]-2-fluorobenzamide
CID 67624262
N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]-2-methylfuran-3-carboxamide
CID 67624024
N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]-3-fluorobenzamide
CID 67623977
2,4-dichloro-N-[4-(6H-phenanthridine-5-carbonyl)phenyl]benzamide
CID 70059373
2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide
CID 57071075
2,5-dichloro-N-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]benzamide
CID 17320187
(10aR)-5-[4-[(2,5-dichlorobenzoyl)amino]benzoyl]-7,7a,8,10a-tetrahydro-6H-cyclopenta[d][1]benzazepine-9-carboxylic acid
CID 24738985
4-chloro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]pyridine-2-carboxamide
CID 55750839
2,4-dichloro-N-(2,3-dihydro-1H-indol-5-yl)benzamide
CID 63252988
2,3-dichloro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
CID 55751105
2,5-dichloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 690469
2-chloro-N-(4-chlorophenyl)benzamide;4-chloro-N-(4-chlorophenyl)benzamide
CID 159735192

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]benzamide (CID 67624349) is 2,5-dichloro-N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]benzamide is O=C(Nc1ccc(C(=O)N2c3ccccc3CNc3ccccc32)cc1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]benzamide?
The InChIKey is BAFSPUOZJKKPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N3O2/c28-19-11-14-22(29)21(15-19)26(33)31-20-12-9-17(10-13-20)27(34)32-24-7-3-1-5-18(24)16-30-23-6-2-4-8-25(23)32/h1-15,30H,16H2,(H,31,33).
What are the key properties of 2,5-dichloro-N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]benzamide?
2,5-dichloro-N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]benzamide has a molecular weight of 488.37 g/mol, XLogP of 7.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]benzamide is sourced from PubChem (CID 67624349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).