(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid

C26H32F2N2O4 — CID 46207945

About (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid

(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid (PubChem CID 46207945) has the molecular formula C26H32F2N2O4 and a molecular weight of 474.55 g/mol. Its IUPAC name is (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid.

Molecular Properties

• Compound Name: (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid
• PubChem CID: 46207945
• Molecular Formula: C26H32F2N2O4
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.23
• IUPAC Name: (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid
• SMILES: CC(C)Oc1cccc(CN2CC[C@]3(CC(F)C(=O)N3c3cccc(F)c3)C[C@@H]2C)c1.O=CO
• InChI: InChI=1S/C25H30F2N2O2.CH2O2/c1-17(2)31-22-9-4-6-19(12-22)16-28-11-10-25(14-18(28)3)15-23(27)24(30)29(25)21-8-5-7-20(26)13-21;2-1-3/h4-9,12-13,17-18,23H,10-11,14-16H2,1-3H3;1H,(H,2,3)/t18-,23?,25+;/m0./s1
• InChIKey: WNWVZMVPVQYOTB-LCLNHZHWSA-N
• XLogP: 4.81
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid?

The IUPAC name of (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid (CID 46207945) is (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid.

What is the SMILES notation for (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid?

The canonical SMILES for (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid is CC(C)Oc1cccc(CN2CC[C@]3(CC(F)C(=O)N3c3cccc(F)c3)C[C@@H]2C)c1.O=CO.

What is the InChIKey of (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid?

The InChIKey is WNWVZMVPVQYOTB-LCLNHZHWSA-N. The full InChI is InChI=1S/C25H30F2N2O2.CH2O2/c1-17(2)31-22-9-4-6-19(12-22)16-28-11-10-25(14-18(28)3)15-23(27)24(30)29(25)21-8-5-7-20(26)13-21;2-1-3/h4-9,12-13,17-18,23H,10-11,14-16H2,1-3H3;1H,(H,2,3)/t18-,23?,25+;/m0./s1.

What are the key properties of (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid?

(5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid has a molecular weight of 474.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-3-fluoro-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;formic acid is sourced from PubChem (CID 46207945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).