2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one

C17H22F2N2O3S — CID 146114594

IUPAC2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one
SMILES[H]N=S1(=O)CCC2(CC1)CN(C(=O)C(C)c1ccc(F)cc1F)CCO2
InChIInChI=1S/C17H22F2N2O3S/c1-12(14-3-2-13(18)10-15(14)19)16(22)21-6-7-24-17(11-21)4-8-25(20,23)9-5-17/h2-3,10,12,20H,4-9,11H2,1H3
InChIKeyVIKUAUJSQNENDI-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.51
Rot. Bonds2

About 2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one

2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one (PubChem CID 146114594) has the molecular formula C17H22F2N2O3S and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one
PubChem CID146114594
Molecular FormulaC17H22F2N2O3S
Molecular Weight372.44 g/mol
Exact Mass372.13
IUPAC Name2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one
SMILES[H]N=S1(=O)CCC2(CC1)CN(C(=O)C(C)c1ccc(F)cc1F)CCO2
InChIInChI=1S/C17H22F2N2O3S/c1-12(14-3-2-13(18)10-15(14)19)16(22)21-6-7-24-17(11-21)4-8-25(20,23)9-5-17/h2-3,10,12,20H,4-9,11H2,1H3
InChIKeyVIKUAUJSQNENDI-UHFFFAOYSA-N
XLogP2.51
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one
CID 146114596
(2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one
CID 146114585
(4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 146114590
N-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide
CID 146114368
(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone
CID 146114578
N-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide
CID 166285542
1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one
CID 124743825
1-[4-[(2S)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one
CID 124743828
[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 146114651
2-(2,4-difluorophenyl)propanoyl chloride
CID 117047610
(6R)-8-(3-fluorophenyl)-N-propan-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide
CID 97491976
[1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 146114652

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one?
The IUPAC name of 2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one (CID 146114594) is 2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one is [H]N=S1(=O)CCC2(CC1)CN(C(=O)C(C)c1ccc(F)cc1F)CCO2.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one?
The InChIKey is VIKUAUJSQNENDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3S/c1-12(14-3-2-13(18)10-15(14)19)16(22)21-6-7-24-17(11-21)4-8-25(20,23)9-5-17/h2-3,10,12,20H,4-9,11H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one?
2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one has a molecular weight of 372.44 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one is sourced from PubChem (CID 146114594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).