1-butyl-N-(3,4-dichlorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C25H26Cl2N4O — CID 162646661

IUPAC1-butyl-N-(3,4-dichlorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCCCCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)Cc2cc(-c3ccncc3)ccc21
InChIInChI=1S/C25H26Cl2N4O/c1-2-3-12-30-13-14-31(25(32)29-21-5-6-22(26)23(27)16-21)17-20-15-19(4-7-24(20)30)18-8-10-28-11-9-18/h4-11,15-16H,2-3,12-14,17H2,1H3,(H,29,32)
InChIKeyFSCCXILSJVEYHI-UHFFFAOYSA-N
MW469.42 g/mol
LogP6.71
Rot. Bonds5

About 1-butyl-N-(3,4-dichlorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

1-butyl-N-(3,4-dichlorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 162646661) has the molecular formula C25H26Cl2N4O and a molecular weight of 469.42 g/mol. Its IUPAC name is 1-butyl-N-(3,4-dichlorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name1-butyl-N-(3,4-dichlorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID162646661
Molecular FormulaC25H26Cl2N4O
Molecular Weight469.42 g/mol
Exact Mass468.15
IUPAC Name1-butyl-N-(3,4-dichlorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCCCCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)Cc2cc(-c3ccncc3)ccc21
InChIInChI=1S/C25H26Cl2N4O/c1-2-3-12-30-13-14-31(25(32)29-21-5-6-22(26)23(27)16-21)17-20-15-19(4-7-24(20)30)18-8-10-28-11-9-18/h4-11,15-16H,2-3,12-14,17H2,1H3,(H,29,32)
InChIKeyFSCCXILSJVEYHI-UHFFFAOYSA-N
XLogP6.71
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(3,4-dichlorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of 1-butyl-N-(3,4-dichlorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 162646661) is 1-butyl-N-(3,4-dichlorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for 1-butyl-N-(3,4-dichlorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for 1-butyl-N-(3,4-dichlorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is CCCCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)Cc2cc(-c3ccncc3)ccc21.
What is the InChIKey of 1-butyl-N-(3,4-dichlorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is FSCCXILSJVEYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O/c1-2-3-12-30-13-14-31(25(32)29-21-5-6-22(26)23(27)16-21)17-20-15-19(4-7-24(20)30)18-8-10-28-11-9-18/h4-11,15-16H,2-3,12-14,17H2,1H3,(H,29,32).
What are the key properties of 1-butyl-N-(3,4-dichlorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
1-butyl-N-(3,4-dichlorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 469.42 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(3,4-dichlorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 162646661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).