8-[2-(3-chlorophenoxy)acetyl]-3-[(3,4-difluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C22H21ClF2N2O4 — CID 66901759

IUPAC8-[2-(3-chlorophenoxy)acetyl]-3-[(3,4-difluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C(COc1cccc(Cl)c1)N1CCC2(CC1)CN(Cc1ccc(F)c(F)c1)C(=O)O2
InChIInChI=1S/C22H21ClF2N2O4/c23-16-2-1-3-17(11-16)30-13-20(28)26-8-6-22(7-9-26)14-27(21(29)31-22)12-15-4-5-18(24)19(25)10-15/h1-5,10-11H,6-9,12-14H2
InChIKeyCFSQNVHBGCBUPJ-UHFFFAOYSA-N
MW450.87 g/mol
LogP4.01
Rot. Bonds5

About 8-[2-(3-chlorophenoxy)acetyl]-3-[(3,4-difluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[2-(3-chlorophenoxy)acetyl]-3-[(3,4-difluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 66901759) has the molecular formula C22H21ClF2N2O4 and a molecular weight of 450.87 g/mol. Its IUPAC name is 8-[2-(3-chlorophenoxy)acetyl]-3-[(3,4-difluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[2-(3-chlorophenoxy)acetyl]-3-[(3,4-difluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID66901759
Molecular FormulaC22H21ClF2N2O4
Molecular Weight450.87 g/mol
Exact Mass450.12
IUPAC Name8-[2-(3-chlorophenoxy)acetyl]-3-[(3,4-difluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C(COc1cccc(Cl)c1)N1CCC2(CC1)CN(Cc1ccc(F)c(F)c1)C(=O)O2
InChIInChI=1S/C22H21ClF2N2O4/c23-16-2-1-3-17(11-16)30-13-20(28)26-8-6-22(7-9-26)14-27(21(29)31-22)12-15-4-5-18(24)19(25)10-15/h1-5,10-11H,6-9,12-14H2
InChIKeyCFSQNVHBGCBUPJ-UHFFFAOYSA-N
XLogP4.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-difluorophenyl)methyl]-N-(3-methoxyphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 15942086
3-[(3,4-difluorophenyl)methyl]-8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901945
4-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-3,3-dimethyl-4-oxobutanoic acid
CID 11992226
2-(3-chlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]ethanone
CID 131679577
5-[[3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]amino]-3-methyl-5-oxopentanoic acid
CID 15940356
6-chloro-1'-[2-(3-methylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735171
8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 87197789
3-[(3,4-difluorophenyl)methyl]-8-(2H-[1,2,5]oxadiazolo[2,3-a]pyridine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901998
3-[(3,4-difluorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901774
2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7601296
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone;hydrochloride
CID 120805062
8-(2,6-dichlorobenzoyl)-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11992888

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-chlorophenoxy)acetyl]-3-[(3,4-difluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[2-(3-chlorophenoxy)acetyl]-3-[(3,4-difluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 66901759) is 8-[2-(3-chlorophenoxy)acetyl]-3-[(3,4-difluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[2-(3-chlorophenoxy)acetyl]-3-[(3,4-difluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[2-(3-chlorophenoxy)acetyl]-3-[(3,4-difluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C(COc1cccc(Cl)c1)N1CCC2(CC1)CN(Cc1ccc(F)c(F)c1)C(=O)O2.
What is the InChIKey of 8-[2-(3-chlorophenoxy)acetyl]-3-[(3,4-difluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is CFSQNVHBGCBUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N2O4/c23-16-2-1-3-17(11-16)30-13-20(28)26-8-6-22(7-9-26)14-27(21(29)31-22)12-15-4-5-18(24)19(25)10-15/h1-5,10-11H,6-9,12-14H2.
What are the key properties of 8-[2-(3-chlorophenoxy)acetyl]-3-[(3,4-difluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[2-(3-chlorophenoxy)acetyl]-3-[(3,4-difluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 450.87 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-chlorophenoxy)acetyl]-3-[(3,4-difluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 66901759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).