[4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone

C21H24N4O3 — CID 99811132

IUPAC[4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone
SMILESC[C@@H]1CCN(C)c2ccccc2N1C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O3/c1-14-11-12-23(2)18-5-3-4-6-19(18)24(14)21(26)15-7-10-17(22-16-8-9-16)20(13-15)25(27)28/h3-7,10,13-14,16,22H,8-9,11-12H2,1-2H3/t14-/m1/s1
InChIKeyHTCFNZUROHCHSE-CQSZACIVSA-N
MW380.45 g/mol
LogP4.04
Rot. Bonds4

About [4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone

[4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone (PubChem CID 99811132) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is [4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone.

Molecular Properties

Compound Name[4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone
PubChem CID99811132
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name[4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone
SMILESC[C@@H]1CCN(C)c2ccccc2N1C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24N4O3/c1-14-11-12-23(2)18-5-3-4-6-19(18)24(14)21(26)15-7-10-17(22-16-8-9-16)20(13-15)25(27)28/h3-7,10,13-14,16,22H,8-9,11-12H2,1-2H3/t14-/m1/s1
InChIKeyHTCFNZUROHCHSE-CQSZACIVSA-N
XLogP4.04
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 26590612
[4-(cyclopropylamino)-3-nitrophenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471146
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
[4-(cyclopropylamino)-3-nitrophenyl]-[(2R,3R,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]methanone
CID 100906544
[(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 95333949
[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 124778522
(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093
[4-(cyclopropylamino)-3-nitrophenyl]-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 31057857
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
1-[4-(cyclopropylamino)-3-nitrobenzoyl]pyrrolidine-3-carboxylic acid
CID 119354190
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119632093

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone?
The IUPAC name of [4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone (CID 99811132) is [4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone.
What is the SMILES notation for [4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone?
The canonical SMILES for [4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone is C[C@@H]1CCN(C)c2ccccc2N1C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone?
The InChIKey is HTCFNZUROHCHSE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-11-12-23(2)18-5-3-4-6-19(18)24(14)21(26)15-7-10-17(22-16-8-9-16)20(13-15)25(27)28/h3-7,10,13-14,16,22H,8-9,11-12H2,1-2H3/t14-/m1/s1.
What are the key properties of [4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone?
[4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone has a molecular weight of 380.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylamino)-3-nitrophenyl]-[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone is sourced from PubChem (CID 99811132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).