(3S)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C31H32FN3O4 — CID 93136862

About (3S)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3S)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93136862) has the molecular formula C31H32FN3O4 and a molecular weight of 529.61 g/mol. Its IUPAC name is (3S)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93136862
• Molecular Formula: C31H32FN3O4
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.24
• IUPAC Name: (3S)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: Cc1cccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)N[C@@H](C)c2ccccc2)N3C(=O)c2ccc(F)cc2)c1
• InChI: InChI=1S/C31H32FN3O4/c1-21-7-6-10-25(19-21)29(37)34-17-15-31(16-18-34)35(30(38)24-11-13-26(32)14-12-24)27(20-39-31)28(36)33-22(2)23-8-4-3-5-9-23/h3-14,19,22,27H,15-18,20H2,1-2H3,(H,33,36)/t22-,27-/m0/s1
• InChIKey: DIQCQMOCNFAIGW-CUNXSJBXSA-N
• XLogP: 4.49
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93136862) is (3S)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

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

The canonical SMILES for (3S)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is Cc1cccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)N[C@@H](C)c2ccccc2)N3C(=O)c2ccc(F)cc2)c1.

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

The InChIKey is DIQCQMOCNFAIGW-CUNXSJBXSA-N. The full InChI is InChI=1S/C31H32FN3O4/c1-21-7-6-10-25(19-21)29(37)34-17-15-31(16-18-34)35(30(38)24-11-13-26(32)14-12-24)27(20-39-31)28(36)33-22(2)23-8-4-3-5-9-23/h3-14,19,22,27H,15-18,20H2,1-2H3,(H,33,36)/t22-,27-/m0/s1.

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

(3S)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-[(1S)-1-phenylethyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93136862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).