9-(3-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

C21H21FN4O3 — CID 131658547

About 9-(3-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

9-(3-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 131658547) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 9-(3-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

• Compound Name: 9-(3-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
• PubChem CID: 131658547
• Molecular Formula: C21H21FN4O3
• Molecular Weight: 396.42 g/mol
• Exact Mass: 396.16
• IUPAC Name: 9-(3-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
• SMILES: O=C(NCc1cccnc1)C1=NOC2(CCCN(C(=O)c3cccc(F)c3)C2)C1
• InChI: InChI=1S/C21H21FN4O3/c22-17-6-1-5-16(10-17)20(28)26-9-3-7-21(14-26)11-18(25-29-21)19(27)24-13-15-4-2-8-23-12-15/h1-2,4-6,8,10,12H,3,7,9,11,13-14H2,(H,24,27)
• InChIKey: SGHFKBFULBOFDQ-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.42
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(3-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The IUPAC name of 9-(3-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 131658547) is 9-(3-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.

What is the SMILES notation for 9-(3-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The canonical SMILES for 9-(3-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is O=C(NCc1cccnc1)C1=NOC2(CCCN(C(=O)c3cccc(F)c3)C2)C1.

What is the InChIKey of 9-(3-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The InChIKey is SGHFKBFULBOFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c22-17-6-1-5-16(10-17)20(28)26-9-3-7-21(14-26)11-18(25-29-21)19(27)24-13-15-4-2-8-23-12-15/h1-2,4-6,8,10,12H,3,7,9,11,13-14H2,(H,24,27).

What are the key properties of 9-(3-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

9-(3-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 131658547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).