[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C18H20F2N2O4 — CID 52907494

IUPAC[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CC(C(=O)N2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C18H20F2N2O4/c19-14-2-1-12(9-15(14)20)16(23)22-10-13(11-22)17(24)21-5-3-18(4-6-21)25-7-8-26-18/h1-2,9,13H,3-8,10-11H2
InChIKeyJVAQRLVVZCZYQV-UHFFFAOYSA-N
MW366.36 g/mol
LogP1.40
Rot. Bonds2

About [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 52907494) has the molecular formula C18H20F2N2O4 and a molecular weight of 366.36 g/mol. Its IUPAC name is [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID52907494
Molecular FormulaC18H20F2N2O4
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC Name[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CC(C(=O)N2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C18H20F2N2O4/c19-14-2-1-12(9-15(14)20)16(23)22-10-13(11-22)17(24)21-5-3-18(4-6-21)25-7-8-26-18/h1-2,9,13H,3-8,10-11H2
InChIKeyJVAQRLVVZCZYQV-UHFFFAOYSA-N
XLogP1.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 90513597
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(3-fluorobenzoyl)piperidin-4-yl]methanone
CID 113005055
[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 56724435
[1-(3,4-difluorobenzoyl)azetidin-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 90513799
[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051667
[8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(3,4-difluorophenyl)methanone
CID 172884467
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone
CID 97420155
(3,4-difluorophenyl)-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylmethanone
CID 126474186
1-(3,4-difluorobenzoyl)-N,N-di(propan-2-yl)azetidine-3-carboxamide
CID 90513447
[(4R)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone
CID 124789427
[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone
CID 124789426
[(3R)-3-aminopyrrolidin-1-yl]-(3,4-difluorophenyl)methanone;hydrochloride
CID 119412532

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 52907494) is [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is O=C(c1ccc(F)c(F)c1)N1CC(C(=O)N2CCC3(CC2)OCCO3)C1.
What is the InChIKey of [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is JVAQRLVVZCZYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O4/c19-14-2-1-12(9-15(14)20)16(23)22-10-13(11-22)17(24)21-5-3-18(4-6-21)25-7-8-26-18/h1-2,9,13H,3-8,10-11H2.
What are the key properties of [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 366.36 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorobenzoyl)azetidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 52907494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).