1-[(2-chloro-5-fluorophenyl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one

C21H28ClFN2O2 — CID 162628391

IUPAC1-[(2-chloro-5-fluorophenyl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one
SMILESO=C1N(C2CCC(O)CC2)CCCC12CCCN2Cc1cc(F)ccc1Cl
InChIInChI=1S/C21H28ClFN2O2/c22-19-8-3-16(23)13-15(19)14-24-11-1-9-21(24)10-2-12-25(20(21)27)17-4-6-18(26)7-5-17/h3,8,13,17-18,26H,1-2,4-7,9-12,14H2
InChIKeyQYTJGISEJQJECC-UHFFFAOYSA-N
MW394.92 g/mol
LogP3.74
Rot. Bonds3

About 1-[(2-chloro-5-fluorophenyl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one

1-[(2-chloro-5-fluorophenyl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one (PubChem CID 162628391) has the molecular formula C21H28ClFN2O2 and a molecular weight of 394.92 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one
PubChem CID162628391
Molecular FormulaC21H28ClFN2O2
Molecular Weight394.92 g/mol
Exact Mass394.18
IUPAC Name1-[(2-chloro-5-fluorophenyl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one
SMILESO=C1N(C2CCC(O)CC2)CCCC12CCCN2Cc1cc(F)ccc1Cl
InChIInChI=1S/C21H28ClFN2O2/c22-19-8-3-16(23)13-15(19)14-24-11-1-9-21(24)10-2-12-25(20(21)27)17-4-6-18(26)7-5-17/h3,8,13,17-18,26H,1-2,4-7,9-12,14H2
InChIKeyQYTJGISEJQJECC-UHFFFAOYSA-N
XLogP3.74
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-Chlorophenyl)methyl]-7-(4-hydroxycyclohexyl)-1,7-diazaspiro[4.4]nonan-6-one
CID 24759743
(7R,8aS)-1'-[(2-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100612658
(7R,8aS)-2-[(3-chlorophenyl)methyl]-1'-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100633400
(7R,8aS)-1'-benzyl-2-[(2-chlorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100613307
(7R,8aS)-2-[(2-chlorophenyl)methyl]-1'-cyclohexyl-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100613383
3-[(2-Chloro-6-fluorophenyl)methyl]-1-(4-hydroxycyclohexyl)piperidin-2-one
CID 59299400
N-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 54869029
1-[2-[4-[(2-Chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 55679461
1-[4-[(2-Chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 55703517
1-[(2-Chloro-4-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 60225526
N-[(2-chloro-6-fluorophenyl)methyl]-2-[3-(2-hydroxyethyl)piperidin-1-yl]-N-methylpropanamide
CID 60318303
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-hydroxypiperidin-1-yl)-N-methylpropanamide
CID 60374167

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one (CID 162628391) is 1-[(2-chloro-5-fluorophenyl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one is O=C1N(C2CCC(O)CC2)CCCC12CCCN2Cc1cc(F)ccc1Cl.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one?
The InChIKey is QYTJGISEJQJECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN2O2/c22-19-8-3-16(23)13-15(19)14-24-11-1-9-21(24)10-2-12-25(20(21)27)17-4-6-18(26)7-5-17/h3,8,13,17-18,26H,1-2,4-7,9-12,14H2.
What are the key properties of 1-[(2-chloro-5-fluorophenyl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one?
1-[(2-chloro-5-fluorophenyl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one has a molecular weight of 394.92 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluorophenyl)methyl]-9-(4-hydroxycyclohexyl)-1,9-diazaspiro[4.5]decan-10-one is sourced from PubChem (CID 162628391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).