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

C24H26N4O2 — CID 66967265

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

N-methyl-N-[(3-methyl-1H-inden-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide (PubChem CID 66967265) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-methyl-N-[(3-methyl-1H-inden-2-yl)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-methyl-N-[(3-methyl-1H-inden-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
• PubChem CID: 66967265
• Molecular Formula: C24H26N4O2
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.21
• IUPAC Name: N-methyl-N-[(3-methyl-1H-inden-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
• SMILES: CC1=C(CN(C)C(=O)C=Cc2cnc3c(c2)CN(C)CC(=O)N3)Cc2ccccc21
• InChI: InChI=1S/C24H26N4O2/c1-16-19(11-18-6-4-5-7-21(16)18)14-28(3)23(30)9-8-17-10-20-13-27(2)15-22(29)26-24(20)25-12-17/h4-10,12H,11,13-15H2,1-3H3,(H,25,26,29)
• InChIKey: BWYCKGPMOPRLPX-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	2.97
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-methyl-N-[(3-methyl-1H-inden-2-yl)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-methyl-N-[(3-methyl-1H-inden-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide (CID 66967265) is N-methyl-N-[(3-methyl-1H-inden-2-yl)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-methyl-N-[(3-methyl-1H-inden-2-yl)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-methyl-N-[(3-methyl-1H-inden-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide is CC1=C(CN(C)C(=O)C=Cc2cnc3c(c2)CN(C)CC(=O)N3)Cc2ccccc21.

What is the InChIKey of N-methyl-N-[(3-methyl-1H-inden-2-yl)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 BWYCKGPMOPRLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-16-19(11-18-6-4-5-7-21(16)18)14-28(3)23(30)9-8-17-10-20-13-27(2)15-22(29)26-24(20)25-12-17/h4-10,12H,11,13-15H2,1-3H3,(H,25,26,29).

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

N-methyl-N-[(3-methyl-1H-inden-2-yl)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 402.50 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[(3-methyl-1H-inden-2-yl)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 66967265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).