11-[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H21ClN2O3 — CID 4869967

About 11-[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 4869967) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is 11-[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 4869967
• Molecular Formula: C23H21ClN2O3
• Molecular Weight: 408.89 g/mol
• Exact Mass: 408.12
• IUPAC Name: 11-[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cc1ccc(-c2ccc(C(=O)N3CC4CC(C3)c3cccc(=O)n3C4)o2)cc1Cl
• InChI: InChI=1S/C23H21ClN2O3/c1-14-5-6-16(10-18(14)24)20-7-8-21(29-20)23(28)25-11-15-9-17(13-25)19-3-2-4-22(27)26(19)12-15/h2-8,10,15,17H,9,11-13H2,1H3
• InChIKey: COEJVIDNOGSUBF-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 55.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.89
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 4869967) is 11-[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1ccc(-c2ccc(C(=O)N3CC4CC(C3)c3cccc(=O)n3C4)o2)cc1Cl.

What is the InChIKey of 11-[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is COEJVIDNOGSUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-14-5-6-16(10-18(14)24)20-7-8-21(29-20)23(28)25-11-15-9-17(13-25)19-3-2-4-22(27)26(19)12-15/h2-8,10,15,17H,9,11-13H2,1H3.

What are the key properties of 11-[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 408.89 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 4869967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).