8-chloro-4-methyl-1-(4-nitrophenyl)-N-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C20H21ClN4O3 — CID 18975159

IUPAC8-chloro-4-methyl-1-(4-nitrophenyl)-N-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCCCNC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2CC1C
InChIInChI=1S/C20H21ClN4O3/c1-3-10-22-20(26)24-13(2)11-15-4-7-16(21)12-18(15)19(23-24)14-5-8-17(9-6-14)25(27)28/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,26)
InChIKeyCQQNZLWYDAYZCV-UHFFFAOYSA-N
MW400.87 g/mol
LogP4.37
Rot. Bonds4

About 8-chloro-4-methyl-1-(4-nitrophenyl)-N-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

8-chloro-4-methyl-1-(4-nitrophenyl)-N-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 18975159) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 8-chloro-4-methyl-1-(4-nitrophenyl)-N-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name8-chloro-4-methyl-1-(4-nitrophenyl)-N-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID18975159
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name8-chloro-4-methyl-1-(4-nitrophenyl)-N-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCCCNC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2CC1C
InChIInChI=1S/C20H21ClN4O3/c1-3-10-22-20(26)24-13(2)11-15-4-7-16(21)12-18(15)19(23-24)14-5-8-17(9-6-14)25(27)28/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,26)
InChIKeyCQQNZLWYDAYZCV-UHFFFAOYSA-N
XLogP4.37
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-methyl-1-(4-nitrophenyl)-N-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 8-chloro-4-methyl-1-(4-nitrophenyl)-N-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 18975159) is 8-chloro-4-methyl-1-(4-nitrophenyl)-N-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 8-chloro-4-methyl-1-(4-nitrophenyl)-N-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 8-chloro-4-methyl-1-(4-nitrophenyl)-N-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CCCNC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2CC1C.
What is the InChIKey of 8-chloro-4-methyl-1-(4-nitrophenyl)-N-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is CQQNZLWYDAYZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-3-10-22-20(26)24-13(2)11-15-4-7-16(21)12-18(15)19(23-24)14-5-8-17(9-6-14)25(27)28/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,26).
What are the key properties of 8-chloro-4-methyl-1-(4-nitrophenyl)-N-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
8-chloro-4-methyl-1-(4-nitrophenyl)-N-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-methyl-1-(4-nitrophenyl)-N-propyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 18975159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).