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

C21H15F2N3O4 — CID 167525133

IUPACN-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1,3-benzoxazole-6-carboxamide
SMILESCN(C(=O)c1ccc2ncoc2c1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C21H15F2N3O4/c1-26(21(28)10-2-3-15-18(4-10)30-9-24-15)17-8-29-7-16-19(17)11-5-13(22)14(23)6-12(11)20(27)25-16/h2-6,9,17H,7-8H2,1H3,(H,25,27)/t17-/m1/s1
InChIKeyJEJWOJSKLRNXAP-QGZVFWFLSA-N
MW411.36 g/mol
LogP3.29
Rot. Bonds2

About 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

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 (PubChem CID 167525133) has the molecular formula C21H15F2N3O4 and a molecular weight of 411.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1,3-benzoxazole-6-carboxamide
PubChem CID167525133
Molecular FormulaC21H15F2N3O4
Molecular Weight411.36 g/mol
Exact Mass411.10
IUPAC NameN-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1,3-benzoxazole-6-carboxamide
SMILESCN(C(=O)c1ccc2ncoc2c1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C21H15F2N3O4/c1-26(21(28)10-2-3-15-18(4-10)30-9-24-15)17-8-29-7-16-19(17)11-5-13(22)14(23)6-12(11)20(27)25-16/h2-6,9,17H,7-8H2,1H3,(H,25,27)/t17-/m1/s1
InChIKeyJEJWOJSKLRNXAP-QGZVFWFLSA-N
XLogP3.29
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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]-N-methylquinoline-6-carboxamide
CID 166526889
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]-3-(3-fluorophenyl)-N-methylbenzamide
CID 167525062
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
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]-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-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-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylimidazo[1,2-a]pyridine-6-carboxamide
CID 166526952
N-(9-fluoro-8-methyl-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylquinoline-7-carboxamide
CID 175615132
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
2-(difluoromethyl)-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-methoxy-N-methylindazole-5-carboxamide
CID 166526611

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)c1ccc2ncoc2c1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of 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?
The InChIKey is JEJWOJSKLRNXAP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H15F2N3O4/c1-26(21(28)10-2-3-15-18(4-10)30-9-24-15)17-8-29-7-16-19(17)11-5-13(22)14(23)6-12(11)20(27)25-16/h2-6,9,17H,7-8H2,1H3,(H,25,27)/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 411.36 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167525133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).