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

C21H23ClN4O4 — CID 66967348

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

N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride (PubChem CID 66967348) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
• PubChem CID: 66967348
• Molecular Formula: C21H23ClN4O4
• Molecular Weight: 430.89 g/mol
• Exact Mass: 430.14
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
• SMILES: CN1CC(=O)Nc2ncc(C=CC(=O)N(C)Cc3ccc4c(c3)OCO4)cc2C1.Cl
• InChI: InChI=1S/C21H22N4O4.ClH/c1-24-11-16-7-14(9-22-21(16)23-19(26)12-24)4-6-20(27)25(2)10-15-3-5-17-18(8-15)29-13-28-17;/h3-9H,10-13H2,1-2H3,(H,22,23,26);1H
• InChIKey: BEDGKNVTHXYGJN-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.89
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride (CID 66967348) is N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride is CN1CC(=O)Nc2ncc(C=CC(=O)N(C)Cc3ccc4c(c3)OCO4)cc2C1.Cl.

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

The InChIKey is BEDGKNVTHXYGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4.ClH/c1-24-11-16-7-14(9-22-21(16)23-19(26)12-24)4-6-20(27)25(2)10-15-3-5-17-18(8-15)29-13-28-17;/h3-9H,10-13H2,1-2H3,(H,22,23,26);1H.

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

N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride has a molecular weight of 430.89 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 66967348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).