(3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-(quinoline-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

C26H26FN3O2 — CID 125018372

IUPAC(3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-(quinoline-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESCN1C(=O)C2(CCN(C(=O)c3cccc4ncccc34)CC2)C[C@@H]1Cc1ccc(F)cc1
InChIInChI=1S/C26H26FN3O2/c1-29-20(16-18-7-9-19(27)10-8-18)17-26(25(29)32)11-14-30(15-12-26)24(31)22-4-2-6-23-21(22)5-3-13-28-23/h2-10,13,20H,11-12,14-17H2,1H3/t20-/m0/s1
InChIKeyXOKRYHKNJINAJZ-FQEVSTJZSA-N
MW431.51 g/mol
LogP4.07
Rot. Bonds3

About (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-(quinoline-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

(3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-(quinoline-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 125018372) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-(quinoline-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-(quinoline-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID125018372
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name(3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-(quinoline-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESCN1C(=O)C2(CCN(C(=O)c3cccc4ncccc34)CC2)C[C@@H]1Cc1ccc(F)cc1
InChIInChI=1S/C26H26FN3O2/c1-29-20(16-18-7-9-19(27)10-8-18)17-26(25(29)32)11-14-30(15-12-26)24(31)22-4-2-6-23-21(22)5-3-13-28-23/h2-10,13,20H,11-12,14-17H2,1H3/t20-/m0/s1
InChIKeyXOKRYHKNJINAJZ-FQEVSTJZSA-N
XLogP4.07
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-benzyl-8-(2-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 124993642
(3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one
CID 124945388
(3S)-3-benzyl-2-methyl-8-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
CID 129455594
(3S)-3-benzyl-2-methyl-8-(2-pyrazol-1-ylacetyl)-2,8-diazaspiro[4.5]decan-1-one
CID 124955540
3-[(4-fluorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 110082482
3-benzyl-2-methyl-8-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 110138708
3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one
CID 175655038
(4-bromopiperidin-1-yl)-quinolin-5-ylmethanone
CID 80661755
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-quinolin-5-ylmethanone
CID 55724132
[4-(2-phenoxyethyl)piperazin-1-yl]-quinolin-5-ylmethanone
CID 17455550
[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-quinolin-5-ylmethanone
CID 98066976
(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-quinolin-5-ylmethanone
CID 110159736

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-(quinoline-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-(quinoline-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (CID 125018372) is (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-(quinoline-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-(quinoline-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-(quinoline-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is CN1C(=O)C2(CCN(C(=O)c3cccc4ncccc34)CC2)C[C@@H]1Cc1ccc(F)cc1.
What is the InChIKey of (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-(quinoline-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is XOKRYHKNJINAJZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-29-20(16-18-7-9-19(27)10-8-18)17-26(25(29)32)11-14-30(15-12-26)24(31)22-4-2-6-23-21(22)5-3-13-28-23/h2-10,13,20H,11-12,14-17H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-(quinoline-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?
(3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-(quinoline-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 431.51 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-(quinoline-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 125018372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).