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

C22H20Cl2N4O — CID 162655503

IUPACN-(3,4-dichlorophenyl)-1-methyl-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)Cc2cc(-c3ccncc3)ccc21
InChIInChI=1S/C22H20Cl2N4O/c1-27-10-11-28(22(29)26-18-3-4-19(23)20(24)13-18)14-17-12-16(2-5-21(17)27)15-6-8-25-9-7-15/h2-9,12-13H,10-11,14H2,1H3,(H,26,29)
InChIKeyKRQDOZQITNXEFR-UHFFFAOYSA-N
MW427.34 g/mol
LogP5.54
Rot. Bonds2

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

N-(3,4-dichlorophenyl)-1-methyl-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 162655503) has the molecular formula C22H20Cl2N4O and a molecular weight of 427.34 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-1-methyl-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-1-methyl-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID162655503
Molecular FormulaC22H20Cl2N4O
Molecular Weight427.34 g/mol
Exact Mass426.10
IUPAC NameN-(3,4-dichlorophenyl)-1-methyl-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)Cc2cc(-c3ccncc3)ccc21
InChIInChI=1S/C22H20Cl2N4O/c1-27-10-11-28(22(29)26-18-3-4-19(23)20(24)13-18)14-17-12-16(2-5-21(17)27)15-6-8-25-9-7-15/h2-9,12-13H,10-11,14H2,1H3,(H,26,29)
InChIKeyKRQDOZQITNXEFR-UHFFFAOYSA-N
XLogP5.54
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-1-methyl-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-1-methyl-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 162655503) is N-(3,4-dichlorophenyl)-1-methyl-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-1-methyl-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-1-methyl-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is CN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)Cc2cc(-c3ccncc3)ccc21.
What is the InChIKey of N-(3,4-dichlorophenyl)-1-methyl-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is KRQDOZQITNXEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O/c1-27-10-11-28(22(29)26-18-3-4-19(23)20(24)13-18)14-17-12-16(2-5-21(17)27)15-6-8-25-9-7-15/h2-9,12-13H,10-11,14H2,1H3,(H,26,29).
What are the key properties of N-(3,4-dichlorophenyl)-1-methyl-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
N-(3,4-dichlorophenyl)-1-methyl-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 427.34 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-1-methyl-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 162655503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).