N-[(2-chlorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide

C20H21ClN4O2 — CID 66966902

About N-[(2-chlorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide

N-[(2-chlorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide (PubChem CID 66966902) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
• PubChem CID: 66966902
• Molecular Formula: C20H21ClN4O2
• Molecular Weight: 384.87 g/mol
• Exact Mass: 384.14
• IUPAC Name: N-[(2-chlorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
• SMILES: CN1CC(=O)Nc2ncc(C=CC(=O)N(C)Cc3ccccc3Cl)cc2C1
• InChI: InChI=1S/C20H21ClN4O2/c1-24-11-16-9-14(10-22-20(16)23-18(26)13-24)7-8-19(27)25(2)12-15-5-3-4-6-17(15)21/h3-10H,11-13H2,1-2H3,(H,22,23,26)
• InChIKey: WVXBMNYKJRNQGD-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.87
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide (CID 66966902) is N-[(2-chlorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide is CN1CC(=O)Nc2ncc(C=CC(=O)N(C)Cc3ccccc3Cl)cc2C1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?

The InChIKey is WVXBMNYKJRNQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-24-11-16-9-14(10-22-20(16)23-18(26)13-24)7-8-19(27)25(2)12-15-5-3-4-6-17(15)21/h3-10H,11-13H2,1-2H3,(H,22,23,26).

What are the key properties of N-[(2-chlorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?

N-[(2-chlorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide has a molecular weight of 384.87 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide is sourced from PubChem (CID 66966902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).