N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-(4-fluorophenyl)-N-methyl-1,2-oxazole-3-carboxamide

C23H16F3N3O4 — CID 167525076

IUPACN-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-(4-fluorophenyl)-N-methyl-1,2-oxazole-3-carboxamide
SMILESCN(C(=O)c1cc(-c2ccc(F)cc2)on1)[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C23H16F3N3O4/c1-29(23(31)17-8-20(33-28-17)11-2-4-12(24)5-3-11)19-10-32-9-18-21(19)13-6-15(25)16(26)7-14(13)22(30)27-18/h2-8,19H,9-10H2,1H3,(H,27,30)/t19-/m0/s1
InChIKeyOLVUSXYJMDJVAM-IBGZPJMESA-N
MW455.39 g/mol
LogP3.94
Rot. Bonds3

About N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-(4-fluorophenyl)-N-methyl-1,2-oxazole-3-carboxamide

N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-(4-fluorophenyl)-N-methyl-1,2-oxazole-3-carboxamide (PubChem CID 167525076) has the molecular formula C23H16F3N3O4 and a molecular weight of 455.39 g/mol. Its IUPAC name is N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-(4-fluorophenyl)-N-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-(4-fluorophenyl)-N-methyl-1,2-oxazole-3-carboxamide
PubChem CID167525076
Molecular FormulaC23H16F3N3O4
Molecular Weight455.39 g/mol
Exact Mass455.11
IUPAC NameN-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-(4-fluorophenyl)-N-methyl-1,2-oxazole-3-carboxamide
SMILESCN(C(=O)c1cc(-c2ccc(F)cc2)on1)[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C23H16F3N3O4/c1-29(23(31)17-8-20(33-28-17)11-2-4-12(24)5-3-11)19-10-32-9-18-21(19)13-6-15(25)16(26)7-14(13)22(30)27-18/h2-8,19H,9-10H2,1H3,(H,27,30)/t19-/m0/s1
InChIKeyOLVUSXYJMDJVAM-IBGZPJMESA-N
XLogP3.94
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-(4-fluorophenyl)-N-methyl-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

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-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide
CID 166526733
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-[(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-(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-fluoro-N-methyl-5-phenoxybenzamide
CID 166526544
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
4-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide
CID 166526738
N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 166526836
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
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-(4-fluorophenyl)-N-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-(4-fluorophenyl)-N-methyl-1,2-oxazole-3-carboxamide (CID 167525076) is N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-(4-fluorophenyl)-N-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-(4-fluorophenyl)-N-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-(4-fluorophenyl)-N-methyl-1,2-oxazole-3-carboxamide is CN(C(=O)c1cc(-c2ccc(F)cc2)on1)[C@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-(4-fluorophenyl)-N-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is OLVUSXYJMDJVAM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H16F3N3O4/c1-29(23(31)17-8-20(33-28-17)11-2-4-12(24)5-3-11)19-10-32-9-18-21(19)13-6-15(25)16(26)7-14(13)22(30)27-18/h2-8,19H,9-10H2,1H3,(H,27,30)/t19-/m0/s1.
What are the key properties of N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-(4-fluorophenyl)-N-methyl-1,2-oxazole-3-carboxamide?
N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-(4-fluorophenyl)-N-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 455.39 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-(4-fluorophenyl)-N-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 167525076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).