(5S,7R)-4-amino-8-benzyl-6-(2,3-difluorocyclohexyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one

C27H31F3N4O — CID 87867917

IUPAC(5S,7R)-4-amino-8-benzyl-6-(2,3-difluorocyclohexyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
SMILESC[C@@H]1C(C2CCCC(F)C2F)[C@@]2(CCN1Cc1ccccc1)C(N)=NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C27H31F3N4O/c1-17-23(21-11-6-12-22(29)24(21)30)27(13-14-33(17)16-18-7-3-2-4-8-18)25(31)32-26(35)34(27)20-10-5-9-19(28)15-20/h2-5,7-10,15,17,21-24H,6,11-14,16H2,1H3,(H2,31,32,35)/t17-,21?,22?,23?,24?,27+/m1/s1
InChIKeyYWQUTDBFKLYKET-SPRMHOFFSA-N
MW484.57 g/mol
LogP5.25
Rot. Bonds4

About (5S,7R)-4-amino-8-benzyl-6-(2,3-difluorocyclohexyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one

(5S,7R)-4-amino-8-benzyl-6-(2,3-difluorocyclohexyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 87867917) has the molecular formula C27H31F3N4O and a molecular weight of 484.57 g/mol. Its IUPAC name is (5S,7R)-4-amino-8-benzyl-6-(2,3-difluorocyclohexyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name(5S,7R)-4-amino-8-benzyl-6-(2,3-difluorocyclohexyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID87867917
Molecular FormulaC27H31F3N4O
Molecular Weight484.57 g/mol
Exact Mass484.24
IUPAC Name(5S,7R)-4-amino-8-benzyl-6-(2,3-difluorocyclohexyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
SMILESC[C@@H]1C(C2CCCC(F)C2F)[C@@]2(CCN1Cc1ccccc1)C(N)=NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C27H31F3N4O/c1-17-23(21-11-6-12-22(29)24(21)30)27(13-14-33(17)16-18-7-3-2-4-8-18)25(31)32-26(35)34(27)20-10-5-9-19(28)15-20/h2-5,7-10,15,17,21-24H,6,11-14,16H2,1H3,(H2,31,32,35)/t17-,21?,22?,23?,24?,27+/m1/s1
InChIKeyYWQUTDBFKLYKET-SPRMHOFFSA-N
XLogP5.25
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S,7R)-4-amino-8-benzyl-6-(2,3-difluorocyclohexyl)-1-(3-fluorophenyl)-7-methyl-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 (5S,7R)-4-amino-8-benzyl-6-(2,3-difluorocyclohexyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of (5S,7R)-4-amino-8-benzyl-6-(2,3-difluorocyclohexyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one (CID 87867917) is (5S,7R)-4-amino-8-benzyl-6-(2,3-difluorocyclohexyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for (5S,7R)-4-amino-8-benzyl-6-(2,3-difluorocyclohexyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for (5S,7R)-4-amino-8-benzyl-6-(2,3-difluorocyclohexyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one is C[C@@H]1C(C2CCCC(F)C2F)[C@@]2(CCN1Cc1ccccc1)C(N)=NC(=O)N2c1cccc(F)c1.
What is the InChIKey of (5S,7R)-4-amino-8-benzyl-6-(2,3-difluorocyclohexyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is YWQUTDBFKLYKET-SPRMHOFFSA-N. The full InChI is InChI=1S/C27H31F3N4O/c1-17-23(21-11-6-12-22(29)24(21)30)27(13-14-33(17)16-18-7-3-2-4-8-18)25(31)32-26(35)34(27)20-10-5-9-19(28)15-20/h2-5,7-10,15,17,21-24H,6,11-14,16H2,1H3,(H2,31,32,35)/t17-,21?,22?,23?,24?,27+/m1/s1.
What are the key properties of (5S,7R)-4-amino-8-benzyl-6-(2,3-difluorocyclohexyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one?
(5S,7R)-4-amino-8-benzyl-6-(2,3-difluorocyclohexyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 484.57 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-4-amino-8-benzyl-6-(2,3-difluorocyclohexyl)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 87867917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).