(4S)-4-(4-fluorophenyl)-8-[(2R)-2-methyl-4-oxo-4-quinolin-3-ylbutyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

C₃₂H₃₂F₇N₃O₆ — CID 158977379

About (4S)-4-(4-fluorophenyl)-8-[(2R)-2-methyl-4-oxo-4-quinolin-3-ylbutyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

(4S)-4-(4-fluorophenyl)-8-[(2R)-2-methyl-4-oxo-4-quinolin-3-ylbutyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158977379) has the molecular formula C₃₂H₃₂F₇N₃O₆ and a molecular weight of 687.61 g/mol. Its IUPAC name is (4S)-4-(4-fluorophenyl)-8-[(2R)-2-methyl-4-oxo-4-quinolin-3-ylbutyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4S)-4-(4-fluorophenyl)-8-[(2R)-2-methyl-4-oxo-4-quinolin-3-ylbutyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158977379
• Molecular Formula: C₃₂H₃₂F₇N₃O₆
• Molecular Weight: 687.61 g/mol
• Exact Mass: 687.22
• IUPAC Name: (4S)-4-(4-fluorophenyl)-8-[(2R)-2-methyl-4-oxo-4-quinolin-3-ylbutyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: C[C@H](CC(=O)c1cnc2ccccc2c1)CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H30FN3O2.2C2HF3O2/c1-19(14-26(33)22-15-21-4-2-3-5-25(21)30-16-22)18-32-12-10-28(11-13-32)24(17-31-27(28)34)20-6-8-23(29)9-7-20;2*3-2(4,5)1(6)7/h2-9,15-16,19,24H,10-14,17-18H2,1H3,(H,31,34);2*(H,6,7)/t19-,24+;;/m1../s1
• InChIKey: FDFXGDMNDQFEOB-SRQVPYBOSA-N
• XLogP: 5.85
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.61
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-fluorophenyl)-8-[(2R)-2-methyl-4-oxo-4-quinolin-3-ylbutyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4S)-4-(4-fluorophenyl)-8-[(2R)-2-methyl-4-oxo-4-quinolin-3-ylbutyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 158977379) is (4S)-4-(4-fluorophenyl)-8-[(2R)-2-methyl-4-oxo-4-quinolin-3-ylbutyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4S)-4-(4-fluorophenyl)-8-[(2R)-2-methyl-4-oxo-4-quinolin-3-ylbutyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4S)-4-(4-fluorophenyl)-8-[(2R)-2-methyl-4-oxo-4-quinolin-3-ylbutyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is C[C@H](CC(=O)c1cnc2ccccc2c1)CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4S)-4-(4-fluorophenyl)-8-[(2R)-2-methyl-4-oxo-4-quinolin-3-ylbutyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FDFXGDMNDQFEOB-SRQVPYBOSA-N. The full InChI is InChI=1S/C28H30FN3O2.2C2HF3O2/c1-19(14-26(33)22-15-21-4-2-3-5-25(21)30-16-22)18-32-12-10-28(11-13-32)24(17-31-27(28)34)20-6-8-23(29)9-7-20;2*3-2(4,5)1(6)7/h2-9,15-16,19,24H,10-14,17-18H2,1H3,(H,31,34);2*(H,6,7)/t19-,24+;;/m1../s1.

What are the key properties of (4S)-4-(4-fluorophenyl)-8-[(2R)-2-methyl-4-oxo-4-quinolin-3-ylbutyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

(4S)-4-(4-fluorophenyl)-8-[(2R)-2-methyl-4-oxo-4-quinolin-3-ylbutyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 687.61 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(4-fluorophenyl)-8-[(2R)-2-methyl-4-oxo-4-quinolin-3-ylbutyl]-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158977379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158977379 — identifiers, structure, computed properties (public domain)

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