(2R)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one

C27H31FN4O3S — CID 93145266

About (2R)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one

(2R)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93145266) has the molecular formula C27H31FN4O3S and a molecular weight of 510.64 g/mol. Its IUPAC name is (2R)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

• Compound Name: (2R)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
• PubChem CID: 93145266
• Molecular Formula: C27H31FN4O3S
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.21
• IUPAC Name: (2R)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
• SMILES: CC[C@H](C)[C@H]1NC2(CCN(S(=O)(=O)c3cccc4cccnc34)CC2)N(Cc2ccc(F)cc2)C1=O
• InChI: InChI=1S/C27H31FN4O3S/c1-3-19(2)24-26(33)32(18-20-9-11-22(28)12-10-20)27(30-24)13-16-31(17-14-27)36(34,35)23-8-4-6-21-7-5-15-29-25(21)23/h4-12,15,19,24,30H,3,13-14,16-18H2,1-2H3/t19-,24+/m0/s1
• InChIKey: ORVQWQGDEIGICE-YADARESESA-N
• XLogP: 3.90
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?

The IUPAC name of (2R)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 93145266) is (2R)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one.

What is the SMILES notation for (2R)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?

The canonical SMILES for (2R)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one is CC[C@H](C)[C@H]1NC2(CCN(S(=O)(=O)c3cccc4cccnc34)CC2)N(Cc2ccc(F)cc2)C1=O.

What is the InChIKey of (2R)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?

The InChIKey is ORVQWQGDEIGICE-YADARESESA-N. The full InChI is InChI=1S/C27H31FN4O3S/c1-3-19(2)24-26(33)32(18-20-9-11-22(28)12-10-20)27(30-24)13-16-31(17-14-27)36(34,35)23-8-4-6-21-7-5-15-29-25(21)23/h4-12,15,19,24,30H,3,13-14,16-18H2,1-2H3/t19-,24+/m0/s1.

What are the key properties of (2R)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?

(2R)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 510.64 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S)-butan-2-yl]-4-[(4-fluorophenyl)methyl]-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93145266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).