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

C27H29F2N3O5 — CID 93137402

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

(3R)-4-benzoyl-8-(2,4-difluorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93137402) has the molecular formula C27H29F2N3O5 and a molecular weight of 513.54 g/mol. Its IUPAC name is (3R)-4-benzoyl-8-(2,4-difluorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-4-benzoyl-8-(2,4-difluorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93137402
• Molecular Formula: C27H29F2N3O5
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.21
• IUPAC Name: (3R)-4-benzoyl-8-(2,4-difluorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: O=C(NC[C@H]1CCCO1)[C@H]1COC2(CCN(C(=O)c3ccc(F)cc3F)CC2)N1C(=O)c1ccccc1
• InChI: InChI=1S/C27H29F2N3O5/c28-19-8-9-21(22(29)15-19)26(35)31-12-10-27(11-13-31)32(25(34)18-5-2-1-3-6-18)23(17-37-27)24(33)30-16-20-7-4-14-36-20/h1-3,5-6,8-9,15,20,23H,4,7,10-14,16-17H2,(H,30,33)/t20-,23-/m1/s1
• InChIKey: HFCTUHXVLROWLI-NFBKMPQASA-N
• XLogP: 2.73
• 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	513.54
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-4-benzoyl-8-(2,4-difluorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93137402) is (3R)-4-benzoyl-8-(2,4-difluorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

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

The canonical SMILES for (3R)-4-benzoyl-8-(2,4-difluorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is O=C(NC[C@H]1CCCO1)[C@H]1COC2(CCN(C(=O)c3ccc(F)cc3F)CC2)N1C(=O)c1ccccc1.

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

The InChIKey is HFCTUHXVLROWLI-NFBKMPQASA-N. The full InChI is InChI=1S/C27H29F2N3O5/c28-19-8-9-21(22(29)15-19)26(35)31-12-10-27(11-13-31)32(25(34)18-5-2-1-3-6-18)23(17-37-27)24(33)30-16-20-7-4-14-36-20/h1-3,5-6,8-9,15,20,23H,4,7,10-14,16-17H2,(H,30,33)/t20-,23-/m1/s1.

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

(3R)-4-benzoyl-8-(2,4-difluorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 513.54 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-benzoyl-8-(2,4-difluorobenzoyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93137402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).