(3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C26H29ClFN3O4 — CID 93138602

About (3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93138602) has the molecular formula C26H29ClFN3O4 and a molecular weight of 501.99 g/mol. Its IUPAC name is (3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93138602
• Molecular Formula: C26H29ClFN3O4
• Molecular Weight: 501.99 g/mol
• Exact Mass: 501.18
• IUPAC Name: (3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: CC(C)CNC(=O)[C@H]1COC2(CCN(C(=O)c3cccc(Cl)c3)CC2)N1C(=O)c1cccc(F)c1
• InChI: InChI=1S/C26H29ClFN3O4/c1-17(2)15-29-23(32)22-16-35-26(31(22)25(34)19-6-4-8-21(28)14-19)9-11-30(12-10-26)24(33)18-5-3-7-20(27)13-18/h3-8,13-14,17,22H,9-12,15-16H2,1-2H3,(H,29,32)/t22-/m1/s1
• InChIKey: IUDIHDDVVSROQM-JOCHJYFZSA-N
• XLogP: 3.72
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.99
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93138602) is (3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is CC(C)CNC(=O)[C@H]1COC2(CCN(C(=O)c3cccc(Cl)c3)CC2)N1C(=O)c1cccc(F)c1.

What is the InChIKey of (3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The InChIKey is IUDIHDDVVSROQM-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29ClFN3O4/c1-17(2)15-29-23(32)22-16-35-26(31(22)25(34)19-6-4-8-21(28)14-19)9-11-30(12-10-26)24(33)18-5-3-7-20(27)13-18/h3-8,13-14,17,22H,9-12,15-16H2,1-2H3,(H,29,32)/t22-/m1/s1.

What are the key properties of (3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

(3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 501.99 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-8-(3-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93138602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).