(7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-azaspiro[4.5]decan-3-one

C13H15ClFN3O — CID 150001936

IUPAC(7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-azaspiro[4.5]decan-3-one
SMILESO=C1CC2(CCC[C@H](c3nc(Cl)ncc3F)C2)CN1
InChIInChI=1S/C13H15ClFN3O/c14-12-16-6-9(15)11(18-12)8-2-1-3-13(4-8)5-10(19)17-7-13/h6,8H,1-5,7H2,(H,17,19)/t8-,13?/m0/s1
InChIKeyDBMBISZRGMYGNY-OADYLZGLSA-N
MW283.73 g/mol
LogP2.43
Rot. Bonds1

About (7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-azaspiro[4.5]decan-3-one

(7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-azaspiro[4.5]decan-3-one (PubChem CID 150001936) has the molecular formula C13H15ClFN3O and a molecular weight of 283.73 g/mol. Its IUPAC name is (7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-azaspiro[4.5]decan-3-one
PubChem CID150001936
Molecular FormulaC13H15ClFN3O
Molecular Weight283.73 g/mol
Exact Mass283.09
IUPAC Name(7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-azaspiro[4.5]decan-3-one
SMILESO=C1CC2(CCC[C@H](c3nc(Cl)ncc3F)C2)CN1
InChIInChI=1S/C13H15ClFN3O/c14-12-16-6-9(15)11(18-12)8-2-1-3-13(4-8)5-10(19)17-7-13/h6,8H,1-5,7H2,(H,17,19)/t8-,13?/m0/s1
InChIKeyDBMBISZRGMYGNY-OADYLZGLSA-N
XLogP2.43
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464662
(1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 58531924
1-Tert-butyl-3-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 134521262
3-(2-Chloropyrimidin-4-yl)-4-(2-fluoropropan-2-yl)pyrrolidin-2-one
CID 141420556
(3R)-3-(2,5-difluoropyrimidin-4-yl)-4-(fluoromethyl)pyrrolidin-2-one
CID 141420574
(3S)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(2R)-1,1-difluoropropan-2-yl]pyrrolidin-2-one
CID 141420585
(3R)-3-(2,5-difluoropyrimidin-4-yl)-4-[(1R)-1-fluoroethyl]pyrrolidin-2-one
CID 141420629
(3R)-3-(2,5-difluoropyrimidin-4-yl)-4-[(1S)-1-fluoroethyl]pyrrolidin-2-one
CID 141420676
(1S)-2-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclopentane-1-carboxamide
CID 143387696
(5S,7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-2-azaspiro[4.5]decane-3,4-dione
CID 151668508
2-(2-Chloro-5-fluoropyrimidin-4-yl)-3-methyl-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one
CID 155203286
2-[(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone
CID 160154528

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-azaspiro[4.5]decan-3-one?
The IUPAC name of (7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-azaspiro[4.5]decan-3-one (CID 150001936) is (7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-azaspiro[4.5]decan-3-one.
What is the SMILES notation for (7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-azaspiro[4.5]decan-3-one?
The canonical SMILES for (7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-azaspiro[4.5]decan-3-one is O=C1CC2(CCC[C@H](c3nc(Cl)ncc3F)C2)CN1.
What is the InChIKey of (7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-azaspiro[4.5]decan-3-one?
The InChIKey is DBMBISZRGMYGNY-OADYLZGLSA-N. The full InChI is InChI=1S/C13H15ClFN3O/c14-12-16-6-9(15)11(18-12)8-2-1-3-13(4-8)5-10(19)17-7-13/h6,8H,1-5,7H2,(H,17,19)/t8-,13?/m0/s1.
What are the key properties of (7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-azaspiro[4.5]decan-3-one?
(7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-azaspiro[4.5]decan-3-one has a molecular weight of 283.73 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 150001936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).