8-[(2R)-4-(4-fluoro-3-methylphenyl)-2-methyl-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C25H30FN3O2 — CID 161166961

IUPAC8-[(2R)-4-(4-fluoro-3-methylphenyl)-2-methyl-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cc(C(=O)C[C@@H](C)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)ccc1F
InChIInChI=1S/C25H30FN3O2/c1-18(14-23(30)20-8-9-22(26)19(2)15-20)16-28-12-10-25(11-13-28)24(31)27-17-29(25)21-6-4-3-5-7-21/h3-9,15,18H,10-14,16-17H2,1-2H3,(H,27,31)/t18-/m1/s1
InChIKeyJRRVBFAJDARNND-GOSISDBHSA-N
MW423.53 g/mol
LogP3.77
Rot. Bonds6

About 8-[(2R)-4-(4-fluoro-3-methylphenyl)-2-methyl-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[(2R)-4-(4-fluoro-3-methylphenyl)-2-methyl-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 161166961) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 8-[(2R)-4-(4-fluoro-3-methylphenyl)-2-methyl-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(2R)-4-(4-fluoro-3-methylphenyl)-2-methyl-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID161166961
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name8-[(2R)-4-(4-fluoro-3-methylphenyl)-2-methyl-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cc(C(=O)C[C@@H](C)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)ccc1F
InChIInChI=1S/C25H30FN3O2/c1-18(14-23(30)20-8-9-22(26)19(2)15-20)16-28-12-10-25(11-13-28)24(31)27-17-29(25)21-6-4-3-5-7-21/h3-9,15,18H,10-14,16-17H2,1-2H3,(H,27,31)/t18-/m1/s1
InChIKeyJRRVBFAJDARNND-GOSISDBHSA-N
XLogP3.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[4-[4-(1,1-difluoroethyl)phenyl]-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 157224254
8-[(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 154138301
8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23377559
2-methyl-N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]benzamide
CID 21428990
N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-2-iodobenzamide;2,2,2-trifluoroacetic acid
CID 56593071
8-(4-chlorobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;2,2,2-trifluoroacetic acid
CID 53470052
8-(naphthalene-2-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10156925
8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 21453222
4-fluoro-3-methyl-N-[(2R)-3-methyl-1-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
CID 118417236
methane;4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2,2-diphenylbutanoic acid
CID 159087750
8-(2,2-diphenylacetyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 141234209
8-[(1-aminocyclopentyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 53470301

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-4-(4-fluoro-3-methylphenyl)-2-methyl-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(2R)-4-(4-fluoro-3-methylphenyl)-2-methyl-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 161166961) is 8-[(2R)-4-(4-fluoro-3-methylphenyl)-2-methyl-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(2R)-4-(4-fluoro-3-methylphenyl)-2-methyl-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(2R)-4-(4-fluoro-3-methylphenyl)-2-methyl-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is Cc1cc(C(=O)C[C@@H](C)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)ccc1F.
What is the InChIKey of 8-[(2R)-4-(4-fluoro-3-methylphenyl)-2-methyl-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is JRRVBFAJDARNND-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-18(14-23(30)20-8-9-22(26)19(2)15-20)16-28-12-10-25(11-13-28)24(31)27-17-29(25)21-6-4-3-5-7-21/h3-9,15,18H,10-14,16-17H2,1-2H3,(H,27,31)/t18-/m1/s1.
What are the key properties of 8-[(2R)-4-(4-fluoro-3-methylphenyl)-2-methyl-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(2R)-4-(4-fluoro-3-methylphenyl)-2-methyl-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 423.53 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-4-(4-fluoro-3-methylphenyl)-2-methyl-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 161166961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).