4-methoxy-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-3-nitrobenzamide

C27H26N4O7 — CID 3640584

About 4-methoxy-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-3-nitrobenzamide

4-methoxy-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-3-nitrobenzamide (PubChem CID 3640584) has the molecular formula C27H26N4O7 and a molecular weight of 518.53 g/mol. Its IUPAC name is 4-methoxy-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-3-nitrobenzamide
• PubChem CID: 3640584
• Molecular Formula: C27H26N4O7
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.18
• IUPAC Name: 4-methoxy-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-3-nitrobenzamide
• SMILES: COc1ccc(C(=O)NC(=Cc2ccc(C)o2)C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H26N4O7/c1-16-6-8-20(38-16)12-21(28-26(33)18-7-9-24(37-2)23(11-18)31(35)36)27(34)29-13-17-10-19(15-29)22-4-3-5-25(32)30(22)14-17/h3-9,11-12,17,19H,10,13-15H2,1-2H3,(H,28,33)
• InChIKey: QWMKKDDNRDXUGM-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 136.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-3-nitrobenzamide?

The IUPAC name of 4-methoxy-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-3-nitrobenzamide (CID 3640584) is 4-methoxy-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-3-nitrobenzamide.

What is the SMILES notation for 4-methoxy-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-3-nitrobenzamide?

The canonical SMILES for 4-methoxy-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-3-nitrobenzamide is COc1ccc(C(=O)NC(=Cc2ccc(C)o2)C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1[N+](=O)[O-].

What is the InChIKey of 4-methoxy-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-3-nitrobenzamide?

The InChIKey is QWMKKDDNRDXUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O7/c1-16-6-8-20(38-16)12-21(28-26(33)18-7-9-24(37-2)23(11-18)31(35)36)27(34)29-13-17-10-19(15-29)22-4-3-5-25(32)30(22)14-17/h3-9,11-12,17,19H,10,13-15H2,1-2H3,(H,28,33).

What are the key properties of 4-methoxy-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-3-nitrobenzamide?

4-methoxy-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-3-nitrobenzamide has a molecular weight of 518.53 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 3640584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).