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

C18H18F4N4O2 — CID 134313845

IUPAC4-amino-1-[(2R,5S)-5-[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CN3CCc4c(F)cc(F)cc4C3)CC2(F)F)c(=O)n1
InChIInChI=1S/C18H18F4N4O2/c19-11-5-10-8-25(3-1-13(10)14(20)6-11)9-12-7-18(21,22)16(28-12)26-4-2-15(23)24-17(26)27/h2,4-6,12,16H,1,3,7-9H2,(H2,23,24,27)/t12-,16+/m0/s1
InChIKeyMJWNNRWLWKUYQK-BLLLJJGKSA-N
MW398.36 g/mol
LogP2.08
Rot. Bonds3

About 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

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 (PubChem CID 134313845) has the molecular formula C18H18F4N4O2 and a molecular weight of 398.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-amino-1-[(2R,5S)-5-[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
PubChem CID134313845
Molecular FormulaC18H18F4N4O2
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Name4-amino-1-[(2R,5S)-5-[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@H](CN3CCc4c(F)cc(F)cc4C3)CC2(F)F)c(=O)n1
InChIInChI=1S/C18H18F4N4O2/c19-11-5-10-8-25(3-1-13(10)14(20)6-11)9-12-7-18(21,22)16(28-12)26-4-2-15(23)24-17(26)27/h2,4-6,12,16H,1,3,7-9H2,(H2,23,24,27)/t12-,16+/m0/s1
InChIKeyMJWNNRWLWKUYQK-BLLLJJGKSA-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-[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ccn([C@@H]2O[C@H](CN3CCc4c(F)cc(F)cc4C3)CC2(F)F)c(=O)n1.
What is the InChIKey of 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?
The InChIKey is MJWNNRWLWKUYQK-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H18F4N4O2/c19-11-5-10-8-25(3-1-13(10)14(20)6-11)9-12-7-18(21,22)16(28-12)26-4-2-15(23)24-17(26)27/h2,4-6,12,16H,1,3,7-9H2,(H2,23,24,27)/t12-,16+/m0/s1.
What are the key properties of 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?
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 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-[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluorooxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 134313845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).