11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H22N4O3 — CID 4838591

About 11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 4838591) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 4838591
• Molecular Formula: C22H22N4O3
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.17
• IUPAC Name: 11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CC(C(=O)N1CC2CC(C1)c1cccc(=O)n1C2)n1cnc2ccccc2c1=O
• InChI: InChI=1S/C22H22N4O3/c1-14(26-13-23-18-6-3-2-5-17(18)22(26)29)21(28)24-10-15-9-16(12-24)19-7-4-8-20(27)25(19)11-15/h2-8,13-16H,9-12H2,1H3
• InChIKey: NBSGQDFOHRBDDN-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 77.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 4838591) is 11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C(=O)N1CC2CC(C1)c1cccc(=O)n1C2)n1cnc2ccccc2c1=O.

What is the InChIKey of 11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is NBSGQDFOHRBDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14(26-13-23-18-6-3-2-5-17(18)22(26)29)21(28)24-10-15-9-16(12-24)19-7-4-8-20(27)25(19)11-15/h2-8,13-16H,9-12H2,1H3.

What are the key properties of 11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 390.44 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 4838591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).