(5R,7S)-1-(3-fluorophenyl)-7-methyl-4-[2-[3-(2-methylpropyl)phenyl]pyrrolidin-1-yl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one

C28H35FN4O — CID 24956636

IUPAC(5R,7S)-1-(3-fluorophenyl)-7-methyl-4-[2-[3-(2-methylpropyl)phenyl]pyrrolidin-1-yl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCC(C)Cc1cccc(C2CCCN2C2=NC(=O)N(c3cccc(F)c3)[C@@]23CCN[C@@H](C)C3)c1
InChIInChI=1S/C28H35FN4O/c1-19(2)15-21-7-4-8-22(16-21)25-11-6-14-32(25)26-28(12-13-30-20(3)18-28)33(27(34)31-26)24-10-5-9-23(29)17-24/h4-5,7-10,16-17,19-20,25,30H,6,11-15,18H2,1-3H3/t20-,25?,28+/m0/s1
InChIKeyMILVMQJREFMBMY-BZSWLZEGSA-N
MW462.61 g/mol
LogP5.71
Rot. Bonds4

About (5R,7S)-1-(3-fluorophenyl)-7-methyl-4-[2-[3-(2-methylpropyl)phenyl]pyrrolidin-1-yl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one

(5R,7S)-1-(3-fluorophenyl)-7-methyl-4-[2-[3-(2-methylpropyl)phenyl]pyrrolidin-1-yl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 24956636) has the molecular formula C28H35FN4O and a molecular weight of 462.61 g/mol. Its IUPAC name is (5R,7S)-1-(3-fluorophenyl)-7-methyl-4-[2-[3-(2-methylpropyl)phenyl]pyrrolidin-1-yl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-4-[2-[3-(2-methylpropyl)phenyl]pyrrolidin-1-yl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID24956636
Molecular FormulaC28H35FN4O
Molecular Weight462.61 g/mol
Exact Mass462.28
IUPAC Name(5R,7S)-1-(3-fluorophenyl)-7-methyl-4-[2-[3-(2-methylpropyl)phenyl]pyrrolidin-1-yl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCC(C)Cc1cccc(C2CCCN2C2=NC(=O)N(c3cccc(F)c3)[C@@]23CCN[C@@H](C)C3)c1
InChIInChI=1S/C28H35FN4O/c1-19(2)15-21-7-4-8-22(16-21)25-11-6-14-32(25)26-28(12-13-30-20(3)18-28)33(27(34)31-26)24-10-5-9-23(29)17-24/h4-5,7-10,16-17,19-20,25,30H,6,11-15,18H2,1-3H3/t20-,25?,28+/m0/s1
InChIKeyMILVMQJREFMBMY-BZSWLZEGSA-N
XLogP5.71
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R,7S)-1-(3-fluorophenyl)-7-methyl-4-[2-[3-(2-methylpropyl)phenyl]pyrrolidin-1-yl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-(3-fluorophenyl)-7-methyl-4-[2-[3-(2-methylpropyl)phenyl]pyrrolidin-1-yl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of (5R,7S)-1-(3-fluorophenyl)-7-methyl-4-[2-[3-(2-methylpropyl)phenyl]pyrrolidin-1-yl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one (CID 24956636) is (5R,7S)-1-(3-fluorophenyl)-7-methyl-4-[2-[3-(2-methylpropyl)phenyl]pyrrolidin-1-yl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for (5R,7S)-1-(3-fluorophenyl)-7-methyl-4-[2-[3-(2-methylpropyl)phenyl]pyrrolidin-1-yl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for (5R,7S)-1-(3-fluorophenyl)-7-methyl-4-[2-[3-(2-methylpropyl)phenyl]pyrrolidin-1-yl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one is CC(C)Cc1cccc(C2CCCN2C2=NC(=O)N(c3cccc(F)c3)[C@@]23CCN[C@@H](C)C3)c1.
What is the InChIKey of (5R,7S)-1-(3-fluorophenyl)-7-methyl-4-[2-[3-(2-methylpropyl)phenyl]pyrrolidin-1-yl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is MILVMQJREFMBMY-BZSWLZEGSA-N. The full InChI is InChI=1S/C28H35FN4O/c1-19(2)15-21-7-4-8-22(16-21)25-11-6-14-32(25)26-28(12-13-30-20(3)18-28)33(27(34)31-26)24-10-5-9-23(29)17-24/h4-5,7-10,16-17,19-20,25,30H,6,11-15,18H2,1-3H3/t20-,25?,28+/m0/s1.
What are the key properties of (5R,7S)-1-(3-fluorophenyl)-7-methyl-4-[2-[3-(2-methylpropyl)phenyl]pyrrolidin-1-yl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
(5R,7S)-1-(3-fluorophenyl)-7-methyl-4-[2-[3-(2-methylpropyl)phenyl]pyrrolidin-1-yl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 462.61 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-(3-fluorophenyl)-7-methyl-4-[2-[3-(2-methylpropyl)phenyl]pyrrolidin-1-yl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 24956636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).