3-(3-fluorophenyl)-9-[2-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C25H25FN4O3 — CID 132772757

About 3-(3-fluorophenyl)-9-[2-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

3-(3-fluorophenyl)-9-[2-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 132772757) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-9-[2-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-9-[2-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
• PubChem CID: 132772757
• Molecular Formula: C25H25FN4O3
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.19
• IUPAC Name: 3-(3-fluorophenyl)-9-[2-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
• SMILES: O=C(c1ccccc1Cn1cccn1)N1CCCC2(CC1)CN(c1cccc(F)c1)C(=O)O2
• InChI: InChI=1S/C25H25FN4O3/c26-20-7-3-8-21(16-20)30-18-25(33-24(30)32)10-4-13-28(15-11-25)23(31)22-9-2-1-6-19(22)17-29-14-5-12-27-29/h1-3,5-9,12,14,16H,4,10-11,13,15,17-18H2
• InChIKey: AMJKCSBBMUOCTG-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-9-[2-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?

The IUPAC name of 3-(3-fluorophenyl)-9-[2-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 132772757) is 3-(3-fluorophenyl)-9-[2-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

What is the SMILES notation for 3-(3-fluorophenyl)-9-[2-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?

The canonical SMILES for 3-(3-fluorophenyl)-9-[2-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is O=C(c1ccccc1Cn1cccn1)N1CCCC2(CC1)CN(c1cccc(F)c1)C(=O)O2.

What is the InChIKey of 3-(3-fluorophenyl)-9-[2-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?

The InChIKey is AMJKCSBBMUOCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c26-20-7-3-8-21(16-20)30-18-25(33-24(30)32)10-4-13-28(15-11-25)23(31)22-9-2-1-6-19(22)17-29-14-5-12-27-29/h1-3,5-9,12,14,16H,4,10-11,13,15,17-18H2.

What are the key properties of 3-(3-fluorophenyl)-9-[2-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?

3-(3-fluorophenyl)-9-[2-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 448.50 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-9-[2-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 132772757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).