4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide

C21H14F3N3O3 — CID 166525974

IUPAC4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(C#N)c(F)c1)[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C21H14F3N3O3/c1-27(21(29)10-2-3-11(7-25)14(22)4-10)18-9-30-8-17-19(18)12-5-15(23)16(24)6-13(12)20(28)26-17/h2-6,18H,8-9H2,1H3,(H,26,28)/t18-/m0/s1
InChIKeyDRKUVIYPODERPG-SFHVURJKSA-N
MW413.36 g/mol
LogP3.16
Rot. Bonds2

About 4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide

4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide (PubChem CID 166525974) has the molecular formula C21H14F3N3O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is 4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide
PubChem CID166525974
Molecular FormulaC21H14F3N3O3
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC Name4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(C#N)c(F)c1)[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C21H14F3N3O3/c1-27(21(29)10-2-3-11(7-25)14(22)4-10)18-9-30-8-17-19(18)12-5-15(23)16(24)6-13(12)20(28)26-17/h2-6,18H,8-9H2,1H3,(H,26,28)/t18-/m0/s1
InChIKeyDRKUVIYPODERPG-SFHVURJKSA-N
XLogP3.16
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide with MolForge

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Related Compounds

3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide
CID 166526199
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-(4-fluorophenoxy)-N-methylbenzamide
CID 166525975
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1,3-benzoxazole-6-carboxamide
CID 167525133
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(2-hydroxypropan-2-yl)-N-methylbenzamide
CID 166526393
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(3-fluorophenyl)-N-methylbenzamide
CID 167525062
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(3-fluorophenoxy)-N-methylbenzamide
CID 166526297
N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(3-fluorophenoxy)-N-methylbenzamide
CID 166526093
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluorophenoxy)-N-methylbenzamide
CID 166526345
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylquinoline-6-carboxamide
CID 166526889
N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methyl-5-phenoxybenzamide
CID 166526544
5-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 166526835
1-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindazole-5-carboxamide
CID 166526259

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide?
The IUPAC name of 4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide (CID 166525974) is 4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide?
The canonical SMILES for 4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide is CN(C(=O)c1ccc(C#N)c(F)c1)[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of 4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide?
The InChIKey is DRKUVIYPODERPG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H14F3N3O3/c1-27(21(29)10-2-3-11(7-25)14(22)4-10)18-9-30-8-17-19(18)12-5-15(23)16(24)6-13(12)20(28)26-17/h2-6,18H,8-9H2,1H3,(H,26,28)/t18-/m0/s1.
What are the key properties of 4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide?
4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide has a molecular weight of 413.36 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-fluoro-N-methylbenzamide is sourced from PubChem (CID 166525974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).