(3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C28H32FN3O5 — CID 93137514

About (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93137514) has the molecular formula C28H32FN3O5 and a molecular weight of 509.58 g/mol. Its IUPAC name is (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93137514
• Molecular Formula: C28H32FN3O5
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.23
• IUPAC Name: (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: Cc1cccc(C(=O)N2[C@@H](C(=O)NC[C@@H]3CCCO3)COC23CCN(C(=O)c2cccc(F)c2)CC3)c1
• InChI: InChI=1S/C28H32FN3O5/c1-19-5-2-6-20(15-19)27(35)32-24(25(33)30-17-23-9-4-14-36-23)18-37-28(32)10-12-31(13-11-28)26(34)21-7-3-8-22(29)16-21/h2-3,5-8,15-16,23-24H,4,9-14,17-18H2,1H3,(H,30,33)/t23-,24+/m0/s1
• InChIKey: NFXREYZZGTUWRY-BJKOFHAPSA-N
• XLogP: 2.90
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93137514) is (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is Cc1cccc(C(=O)N2[C@@H](C(=O)NC[C@@H]3CCCO3)COC23CCN(C(=O)c2cccc(F)c2)CC3)c1.

What is the InChIKey of (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The InChIKey is NFXREYZZGTUWRY-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H32FN3O5/c1-19-5-2-6-20(15-19)27(35)32-24(25(33)30-17-23-9-4-14-36-23)18-37-28(32)10-12-31(13-11-28)26(34)21-7-3-8-22(29)16-21/h2-3,5-8,15-16,23-24H,4,9-14,17-18H2,1H3,(H,30,33)/t23-,24+/m0/s1.

What are the key properties of (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

(3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93137514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).