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

C25H29FN4O — CID 24956991

IUPAC(5R,7S)-4-(2-benzylpyrrolidin-1-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
SMILESC[C@H]1C[C@]2(CCN1)C(N1CCCC1Cc1ccccc1)=NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C25H29FN4O/c1-18-17-25(12-13-27-18)23(28-24(31)30(25)22-10-5-9-20(26)16-22)29-14-6-11-21(29)15-19-7-3-2-4-8-19/h2-5,7-10,16,18,21,27H,6,11-15,17H2,1H3/t18-,21?,25+/m0/s1
InChIKeyXTRPQLOMVOKGLX-WXSMBBHDSA-N
MW420.53 g/mol
LogP4.38
Rot. Bonds3

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

(5R,7S)-4-(2-benzylpyrrolidin-1-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 24956991) has the molecular formula C25H29FN4O and a molecular weight of 420.53 g/mol. Its IUPAC name is (5R,7S)-4-(2-benzylpyrrolidin-1-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name(5R,7S)-4-(2-benzylpyrrolidin-1-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID24956991
Molecular FormulaC25H29FN4O
Molecular Weight420.53 g/mol
Exact Mass420.23
IUPAC Name(5R,7S)-4-(2-benzylpyrrolidin-1-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
SMILESC[C@H]1C[C@]2(CCN1)C(N1CCCC1Cc1ccccc1)=NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C25H29FN4O/c1-18-17-25(12-13-27-18)23(28-24(31)30(25)22-10-5-9-20(26)16-22)29-14-6-11-21(29)15-19-7-3-2-4-8-19/h2-5,7-10,16,18,21,27H,6,11-15,17H2,1H3/t18-,21?,25+/m0/s1
InChIKeyXTRPQLOMVOKGLX-WXSMBBHDSA-N
XLogP4.38
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-4-(2-benzylpyrrolidin-1-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of (5R,7S)-4-(2-benzylpyrrolidin-1-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one (CID 24956991) is (5R,7S)-4-(2-benzylpyrrolidin-1-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for (5R,7S)-4-(2-benzylpyrrolidin-1-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for (5R,7S)-4-(2-benzylpyrrolidin-1-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one is C[C@H]1C[C@]2(CCN1)C(N1CCCC1Cc1ccccc1)=NC(=O)N2c1cccc(F)c1.
What is the InChIKey of (5R,7S)-4-(2-benzylpyrrolidin-1-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is XTRPQLOMVOKGLX-WXSMBBHDSA-N. The full InChI is InChI=1S/C25H29FN4O/c1-18-17-25(12-13-27-18)23(28-24(31)30(25)22-10-5-9-20(26)16-22)29-14-6-11-21(29)15-19-7-3-2-4-8-19/h2-5,7-10,16,18,21,27H,6,11-15,17H2,1H3/t18-,21?,25+/m0/s1.
What are the key properties of (5R,7S)-4-(2-benzylpyrrolidin-1-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
(5R,7S)-4-(2-benzylpyrrolidin-1-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 420.53 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-4-(2-benzylpyrrolidin-1-yl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 24956991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).