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

C23H18F5N3O3 — CID 156504288

IUPACN-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide
SMILESCN(C(=O)N1Cc2ccc(C(F)(F)F)cc2C1)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C23H18F5N3O3/c1-30(22(33)31-7-11-2-3-13(23(26,27)28)4-12(11)8-31)19-10-34-9-18-20(19)14-5-16(24)17(25)6-15(14)21(32)29-18/h2-6,19H,7-10H2,1H3,(H,29,32)
InChIKeyQRAHHLFSYHCPJN-UHFFFAOYSA-N
MW479.41 g/mol
LogP4.46
Rot. Bonds1

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

N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide (PubChem CID 156504288) has the molecular formula C23H18F5N3O3 and a molecular weight of 479.41 g/mol. Its IUPAC name is N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide
PubChem CID156504288
Molecular FormulaC23H18F5N3O3
Molecular Weight479.41 g/mol
Exact Mass479.13
IUPAC NameN-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide
SMILESCN(C(=O)N1Cc2ccc(C(F)(F)F)cc2C1)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C23H18F5N3O3/c1-30(22(33)31-7-11-2-3-13(23(26,27)28)4-12(11)8-31)19-10-34-9-18-20(19)14-5-16(24)17(25)6-15(14)21(32)29-18/h2-6,19H,7-10H2,1H3,(H,29,32)
InChIKeyQRAHHLFSYHCPJN-UHFFFAOYSA-N
XLogP4.46
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide (CID 156504288) is N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide is CN(C(=O)N1Cc2ccc(C(F)(F)F)cc2C1)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is QRAHHLFSYHCPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N3O3/c1-30(22(33)31-7-11-2-3-13(23(26,27)28)4-12(11)8-31)19-10-34-9-18-20(19)14-5-16(24)17(25)6-15(14)21(32)29-18/h2-6,19H,7-10H2,1H3,(H,29,32).
What are the key properties of N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide?
N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 479.41 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 156504288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).