8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one

C34H38FN3O4S — CID 11387863

IUPAC8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CCN(C[C@H]4CN(C(=O)c5ccccc5F)C[C@@H]4c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C34H38FN3O4S/c1-43(41,42)28-13-11-25(12-14-28)21-37-20-17-34(33(37)40)15-18-36(19-16-34)22-27-23-38(24-30(27)26-7-3-2-4-8-26)32(39)29-9-5-6-10-31(29)35/h2-14,27,30H,15-24H2,1H3/t27-,30+/m0/s1
InChIKeyCTDKJSGYWWQRPQ-BHBYDHKZSA-N
MW603.76 g/mol
LogP4.60
Rot. Bonds7

About 8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one

8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 11387863) has the molecular formula C34H38FN3O4S and a molecular weight of 603.76 g/mol. Its IUPAC name is 8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID11387863
Molecular FormulaC34H38FN3O4S
Molecular Weight603.76 g/mol
Exact Mass603.26
IUPAC Name8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CCN(C[C@H]4CN(C(=O)c5ccccc5F)C[C@@H]4c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C34H38FN3O4S/c1-43(41,42)28-13-11-25(12-14-28)21-37-20-17-34(33(37)40)15-18-36(19-16-34)22-27-23-38(24-30(27)26-7-3-2-4-8-26)32(39)29-9-5-6-10-31(29)35/h2-14,27,30H,15-24H2,1H3/t27-,30+/m0/s1
InChIKeyCTDKJSGYWWQRPQ-BHBYDHKZSA-N
XLogP4.60
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.76
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 11387863) is 8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is CS(=O)(=O)c1ccc(CN2CCC3(CCN(C[C@H]4CN(C(=O)c5ccccc5F)C[C@@H]4c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of 8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is CTDKJSGYWWQRPQ-BHBYDHKZSA-N. The full InChI is InChI=1S/C34H38FN3O4S/c1-43(41,42)28-13-11-25(12-14-28)21-37-20-17-34(33(37)40)15-18-36(19-16-34)22-27-23-38(24-30(27)26-7-3-2-4-8-26)32(39)29-9-5-6-10-31(29)35/h2-14,27,30H,15-24H2,1H3/t27-,30+/m0/s1.
What are the key properties of 8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 603.76 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 11387863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).