(5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

C22H23FN4O3 — CID 97491083

About (5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide

(5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 97491083) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is (5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
• PubChem CID: 97491083
• Molecular Formula: C22H23FN4O3
• Molecular Weight: 410.45 g/mol
• Exact Mass: 410.18
• IUPAC Name: (5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
• SMILES: Cc1ccc(C(=O)N2CCC[C@]3(CC(C(=O)NCc4ccncc4)=NO3)C2)cc1F
• InChI: InChI=1S/C22H23FN4O3/c1-15-3-4-17(11-18(15)23)21(29)27-10-2-7-22(14-27)12-19(26-30-22)20(28)25-13-16-5-8-24-9-6-16/h3-6,8-9,11H,2,7,10,12-14H2,1H3,(H,25,28)/t22-/m0/s1
• InChIKey: QWPXNTCYWMGTDM-QFIPXVFZSA-N
• XLogP: 2.60
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.45
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The IUPAC name of (5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide (CID 97491083) is (5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide.

What is the SMILES notation for (5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The canonical SMILES for (5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is Cc1ccc(C(=O)N2CCC[C@]3(CC(C(=O)NCc4ccncc4)=NO3)C2)cc1F.

What is the InChIKey of (5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

The InChIKey is QWPXNTCYWMGTDM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-15-3-4-17(11-18(15)23)21(29)27-10-2-7-22(14-27)12-19(26-30-22)20(28)25-13-16-5-8-24-9-6-16/h3-6,8-9,11H,2,7,10,12-14H2,1H3,(H,25,28)/t22-/m0/s1.

What are the key properties of (5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide?

(5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-9-(3-fluoro-4-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide is sourced from PubChem (CID 97491083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).