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

C18H18F4N4O3 — CID 70350624

IUPAC4-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
SMILESNc1ccn([C@@H]2O[C@H](CN3CCc4ccc(F)c(F)c4C3)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C18H18F4N4O3/c19-11-2-1-9-3-5-25(7-10(9)14(11)20)8-12-15(27)18(21,22)16(29-12)26-6-4-13(23)24-17(26)28/h1-2,4,6,12,15-16,27H,3,5,7-8H2,(H2,23,24,28)/t12-,15-,16-/m1/s1
InChIKeyRRYSXPXRZJMIHJ-DAXOMENPSA-N
MW414.36 g/mol
LogP1.06
Rot. Bonds3

About 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

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 (PubChem CID 70350624) has the molecular formula C18H18F4N4O3 and a molecular weight of 414.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID70350624
Molecular FormulaC18H18F4N4O3
Molecular Weight414.36 g/mol
Exact Mass414.13
IUPAC Name4-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
SMILESNc1ccn([C@@H]2O[C@H](CN3CCc4ccc(F)c(F)c4C3)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C18H18F4N4O3/c19-11-2-1-9-3-5-25(7-10(9)14(11)20)8-12-15(27)18(21,22)16(29-12)26-6-4-13(23)24-17(26)28/h1-2,4,6,12,15-16,27H,3,5,7-8H2,(H2,23,24,28)/t12-,15-,16-/m1/s1
InChIKeyRRYSXPXRZJMIHJ-DAXOMENPSA-N
XLogP1.06
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[(2R,4R,5R)-5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 70350648
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[(3-imino-4-methanimidoylpiperidin-1-yl)methyl]oxolan-2-yl]pyrimidin-2-one
CID 123856148
4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364591
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ccn([C@@H]2O[C@H](CN3CCc4ccc(F)c(F)c4C3)[C@@H](O)C2(F)F)c(=O)n1.
What is the InChIKey of 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?
The InChIKey is RRYSXPXRZJMIHJ-DAXOMENPSA-N. The full InChI is InChI=1S/C18H18F4N4O3/c19-11-2-1-9-3-5-25(7-10(9)14(11)20)8-12-15(27)18(21,22)16(29-12)26-6-4-13(23)24-17(26)28/h1-2,4,6,12,15-16,27H,3,5,7-8H2,(H2,23,24,28)/t12-,15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 414.36 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70350624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).