N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide

C27H30N4O3 — CID 175869610

About N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide

N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide (PubChem CID 175869610) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide
• PubChem CID: 175869610
• Molecular Formula: C27H30N4O3
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.23
• IUPAC Name: N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide
• SMILES: Cc1oc2ccccc2c1CN(C)C(=O)C=Cc1cnc2c(c1)CCC(N1CCCC1)C(=O)N2
• InChI: InChI=1S/C27H30N4O3/c1-18-22(21-7-3-4-8-24(21)34-18)17-30(2)25(32)12-9-19-15-20-10-11-23(31-13-5-6-14-31)27(33)29-26(20)28-16-19/h3-4,7-9,12,15-16,23H,5-6,10-11,13-14,17H2,1-2H3,(H,28,29,33)
• InChIKey: BXOLMLJKSSFSFS-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 78.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide?

The IUPAC name of N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide (CID 175869610) is N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide.

What is the SMILES notation for N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide?

The canonical SMILES for N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide is Cc1oc2ccccc2c1CN(C)C(=O)C=Cc1cnc2c(c1)CCC(N1CCCC1)C(=O)N2.

What is the InChIKey of N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide?

The InChIKey is BXOLMLJKSSFSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-18-22(21-7-3-4-8-24(21)34-18)17-30(2)25(32)12-9-19-15-20-10-11-23(31-13-5-6-14-31)27(33)29-26(20)28-16-19/h3-4,7-9,12,15-16,23H,5-6,10-11,13-14,17H2,1-2H3,(H,28,29,33).

What are the key properties of N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide?

N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide has a molecular weight of 458.56 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide is sourced from PubChem (CID 175869610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).