8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C21H26ClFN2O4 — CID 175643761

IUPAC8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(c1cc(F)cc(Cl)c1)N1CCC2(CC1)CC(CN1CCC(O)CC1)OC2=O
InChIInChI=1S/C21H26ClFN2O4/c22-15-9-14(10-16(23)11-15)19(27)25-7-3-21(4-8-25)12-18(29-20(21)28)13-24-5-1-17(26)2-6-24/h9-11,17-18,26H,1-8,12-13H2
InChIKeyHJWIXUOMKZKMNK-UHFFFAOYSA-N
MW424.90 g/mol
LogP2.47
Rot. Bonds3

About 8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one

8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 175643761) has the molecular formula C21H26ClFN2O4 and a molecular weight of 424.90 g/mol. Its IUPAC name is 8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID175643761
Molecular FormulaC21H26ClFN2O4
Molecular Weight424.90 g/mol
Exact Mass424.16
IUPAC Name8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(c1cc(F)cc(Cl)c1)N1CCC2(CC1)CC(CN1CCC(O)CC1)OC2=O
InChIInChI=1S/C21H26ClFN2O4/c22-15-9-14(10-16(23)11-15)19(27)25-7-3-21(4-8-25)12-18(29-20(21)28)13-24-5-1-17(26)2-6-24/h9-11,17-18,26H,1-8,12-13H2
InChIKeyHJWIXUOMKZKMNK-UHFFFAOYSA-N
XLogP2.47
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(1H-indole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172897382
8-(3-chloro-5-methoxybenzoyl)-3-(imidazol-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172662562
formic acid;8-(2-hydroxy-4-methylbenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172910485
formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172913400
8-(5-chloro-2-methylbenzoyl)-3-(morpholin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172669863
8-(5-chlorofuran-2-carbonyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172668170
formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methoxy-2-methylpyridine-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172910232
formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172912174
8-(5-chloro-2-methoxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172659816
8-(2,3-difluorobenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172667141
formic acid;8-(3-hydroxybenzoyl)-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172912463
8-[2-(2-chloro-4-fluorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172909805

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 175643761) is 8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one is O=C(c1cc(F)cc(Cl)c1)N1CCC2(CC1)CC(CN1CCC(O)CC1)OC2=O.
What is the InChIKey of 8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is HJWIXUOMKZKMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O4/c22-15-9-14(10-16(23)11-15)19(27)25-7-3-21(4-8-25)12-18(29-20(21)28)13-24-5-1-17(26)2-6-24/h9-11,17-18,26H,1-8,12-13H2.
What are the key properties of 8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 424.90 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-5-fluorobenzoyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 175643761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).