1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide

C21H21ClN4O — CID 11245990

IUPAC1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide
SMILESCC1=Cc2ccc(Cl)cc2C(c2ccc(N)c(C)c2)=NN1C(=O)NC1CC1
InChIInChI=1S/C21H21ClN4O/c1-12-9-15(4-8-19(12)23)20-18-11-16(22)5-3-14(18)10-13(2)26(25-20)21(27)24-17-6-7-17/h3-5,8-11,17H,6-7,23H2,1-2H3,(H,24,27)
InChIKeyVMWRUQKBESMMEV-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.53
Rot. Bonds2

About 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide

1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide (PubChem CID 11245990) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide
PubChem CID11245990
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide
SMILESCC1=Cc2ccc(Cl)cc2C(c2ccc(N)c(C)c2)=NN1C(=O)NC1CC1
InChIInChI=1S/C21H21ClN4O/c1-12-9-15(4-8-19(12)23)20-18-11-16(22)5-3-14(18)10-13(2)26(25-20)21(27)24-17-6-7-17/h3-5,8-11,17H,6-7,23H2,1-2H3,(H,24,27)
InChIKeyVMWRUQKBESMMEV-UHFFFAOYSA-N
XLogP4.53
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide (CID 11245990) is 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide is CC1=Cc2ccc(Cl)cc2C(c2ccc(N)c(C)c2)=NN1C(=O)NC1CC1.
What is the InChIKey of 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide?
The InChIKey is VMWRUQKBESMMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-12-9-15(4-8-19(12)23)20-18-11-16(22)5-3-14(18)10-13(2)26(25-20)21(27)24-17-6-7-17/h3-5,8-11,17H,6-7,23H2,1-2H3,(H,24,27).
What are the key properties of 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide?
1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide has a molecular weight of 380.88 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 11245990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).