N-[9-cyclopropyl-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-oxo-1H-pyridine-4-carboxamide

C27H30N6O4 — CID 144927549

About N-[9-cyclopropyl-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-oxo-1H-pyridine-4-carboxamide

N-[9-cyclopropyl-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-oxo-1H-pyridine-4-carboxamide (PubChem CID 144927549) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[9-cyclopropyl-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-oxo-1H-pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[9-cyclopropyl-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-oxo-1H-pyridine-4-carboxamide
• PubChem CID: 144927549
• Molecular Formula: C27H30N6O4
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.23
• IUPAC Name: N-[9-cyclopropyl-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-oxo-1H-pyridine-4-carboxamide
• SMILES: C=CC(=O)N1CCCCC(n2c(NC(=O)c3cc[nH]c(=O)c3)nc3ccc4c(c32)N(C2CC2)CCO4)C1
• InChI: InChI=1S/C27H30N6O4/c1-2-23(35)31-12-4-3-5-19(16-31)33-24-20(8-9-21-25(24)32(13-14-37-21)18-6-7-18)29-27(33)30-26(36)17-10-11-28-22(34)15-17/h2,8-11,15,18-19H,1,3-7,12-14,16H2,(H,28,34)(H,29,30,36)
• InChIKey: GCMXTJASJPNSIF-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 112.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-cyclopropyl-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-oxo-1H-pyridine-4-carboxamide?

The IUPAC name of N-[9-cyclopropyl-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-oxo-1H-pyridine-4-carboxamide (CID 144927549) is N-[9-cyclopropyl-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-oxo-1H-pyridine-4-carboxamide.

What is the SMILES notation for N-[9-cyclopropyl-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-oxo-1H-pyridine-4-carboxamide?

The canonical SMILES for N-[9-cyclopropyl-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-oxo-1H-pyridine-4-carboxamide is C=CC(=O)N1CCCCC(n2c(NC(=O)c3cc[nH]c(=O)c3)nc3ccc4c(c32)N(C2CC2)CCO4)C1.

What is the InChIKey of N-[9-cyclopropyl-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-oxo-1H-pyridine-4-carboxamide?

The InChIKey is GCMXTJASJPNSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-2-23(35)31-12-4-3-5-19(16-31)33-24-20(8-9-21-25(24)32(13-14-37-21)18-6-7-18)29-27(33)30-26(36)17-10-11-28-22(34)15-17/h2,8-11,15,18-19H,1,3-7,12-14,16H2,(H,28,34)(H,29,30,36).

What are the key properties of N-[9-cyclopropyl-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-oxo-1H-pyridine-4-carboxamide?

N-[9-cyclopropyl-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-oxo-1H-pyridine-4-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-cyclopropyl-1-(1-prop-2-enoylazepan-3-yl)-7,8-dihydroimidazo[4,5-f][1,4]benzoxazin-2-yl]-2-oxo-1H-pyridine-4-carboxamide is sourced from PubChem (CID 144927549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).