12-(4-fluorobenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C24H20FN3O3 — CID 162818340

About 12-(4-fluorobenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

12-(4-fluorobenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 162818340) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 12-(4-fluorobenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

• Compound Name: 12-(4-fluorobenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
• PubChem CID: 162818340
• Molecular Formula: C24H20FN3O3
• Molecular Weight: 417.44 g/mol
• Exact Mass: 417.15
• IUPAC Name: 12-(4-fluorobenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
• SMILES: O=C1C2CC(CN2C(=O)c2ccc(F)cc2)Oc2ccccc2N1Cc1ccccn1
• InChI: InChI=1S/C24H20FN3O3/c25-17-10-8-16(9-11-17)23(29)28-15-19-13-21(28)24(30)27(14-18-5-3-4-12-26-18)20-6-1-2-7-22(20)31-19/h1-12,19,21H,13-15H2
• InChIKey: NWUQVBDNTRDDNZ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 62.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.44
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-(4-fluorobenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

The IUPAC name of 12-(4-fluorobenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 162818340) is 12-(4-fluorobenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

What is the SMILES notation for 12-(4-fluorobenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

The canonical SMILES for 12-(4-fluorobenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is O=C1C2CC(CN2C(=O)c2ccc(F)cc2)Oc2ccccc2N1Cc1ccccn1.

What is the InChIKey of 12-(4-fluorobenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

The InChIKey is NWUQVBDNTRDDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3/c25-17-10-8-16(9-11-17)23(29)28-15-19-13-21(28)24(30)27(14-18-5-3-4-12-26-18)20-6-1-2-7-22(20)31-19/h1-12,19,21H,13-15H2.

What are the key properties of 12-(4-fluorobenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?

12-(4-fluorobenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 417.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-fluorobenzoyl)-9-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 162818340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).