4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one

C18H18F4N4O2 — CID 134313846

IUPAC4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CN3CCc4ccc(F)c(F)c4C3)CC2(F)F)c(=O)n1
InChIInChI=1S/C18H18F4N4O2/c19-13-2-1-10-3-5-25(9-12(10)15(13)20)8-11-7-18(21,22)16(28-11)26-6-4-14(23)24-17(26)27/h1-2,4,6,11,16H,3,5,7-9H2,(H2,23,24,27)/t11-,16+/m0/s1
InChIKeyCZFFEYWOAZNBPZ-MEDUHNTESA-N
MW398.36 g/mol
LogP2.08
Rot. Bonds3

About 4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one (PubChem CID 134313846) has the molecular formula C18H18F4N4O2 and a molecular weight of 398.36 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
PubChem CID134313846
Molecular FormulaC18H18F4N4O2
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Name4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CN3CCc4ccc(F)c(F)c4C3)CC2(F)F)c(=O)n1
InChIInChI=1S/C18H18F4N4O2/c19-13-2-1-10-3-5-25(9-12(10)15(13)20)8-11-7-18(21,22)16(28-11)26-6-4-14(23)24-17(26)27/h1-2,4,6,11,16H,3,5,7-9H2,(H2,23,24,27)/t11-,16+/m0/s1
InChIKeyCZFFEYWOAZNBPZ-MEDUHNTESA-N
XLogP2.08
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[(2R,5S)-5-[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 134313845
4-amino-1-[(2R,4R,5R)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 70350624
4-amino-1-[(2R)-5-[[3-(aminomethylidene)-4-oxopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 162568965
4-amino-1-[(2R,5S)-5-[[4-(aminomethylidene)-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 162568973
4-amino-1-[(2R,5S)-5-[[4-[amino(phenyl)methylidene]-3-methyliminopiperidin-1-yl]methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 154006515
4-amino-1-[3,3-difluoro-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 144532425
4-amino-1-[(2R,5S)-3,3-difluoro-5-[(4,4,4-trifluorobutylamino)methyl]oxolan-2-yl]pyrimidin-2-one
CID 162557101
4-amino-1-[3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;tert-butyl formate;methanol
CID 145274404
4-amino-1-[3,3-difluoro-5-(1-hydroxypropyl)oxolan-2-yl]pyrimidin-2-one
CID 91356590
4-amino-1-[(2R,4R,5R)-5-(6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-ylmethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 70350659
4-amino-1-[(4R,6S)-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidin-2-one
CID 143920104
4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one
CID 149183928

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one (CID 134313846) is 4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@H](CN3CCc4ccc(F)c(F)c4C3)CC2(F)F)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
The InChIKey is CZFFEYWOAZNBPZ-MEDUHNTESA-N. The full InChI is InChI=1S/C18H18F4N4O2/c19-13-2-1-10-3-5-25(9-12(10)15(13)20)8-11-7-18(21,22)16(28-11)26-6-4-14(23)24-17(26)27/h1-2,4,6,11,16H,3,5,7-9H2,(H2,23,24,27)/t11-,16+/m0/s1.
What are the key properties of 4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one has a molecular weight of 398.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5S)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 134313846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).