N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C22H18F2N2O3 — CID 166526006

IUPACN-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCN(C(=O)C1Cc2ccccc21)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H18F2N2O3/c1-26(22(28)15-6-11-4-2-3-5-12(11)15)19-10-29-9-18-20(19)13-7-16(23)17(24)8-14(13)21(27)25-18/h2-5,7-8,15,19H,6,9-10H2,1H3,(H,25,27)
InChIKeyNPKHUBUBADSQOI-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.18
Rot. Bonds2

About N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 166526006) has the molecular formula C22H18F2N2O3 and a molecular weight of 396.39 g/mol. Its IUPAC name is N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID166526006
Molecular FormulaC22H18F2N2O3
Molecular Weight396.39 g/mol
Exact Mass396.13
IUPAC NameN-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESCN(C(=O)C1Cc2ccccc21)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H18F2N2O3/c1-26(22(28)15-6-11-4-2-3-5-12(11)15)19-10-29-9-18-20(19)13-7-16(23)17(24)8-14(13)21(27)25-18/h2-5,7-8,15,19H,6,9-10H2,1H3,(H,25,27)
InChIKeyNPKHUBUBADSQOI-UHFFFAOYSA-N
XLogP3.18
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.18
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-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide with MolForge

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Related Compounds

N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-5,6-difluoro-N-methyl-2,3-dihydro-1H-indene-2-carboxamide
CID 166526595
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-2-hydroxy-N-methyl-1,3-dihydroindene-2-carboxamide
CID 166526763
N-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 166526325
N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide
CID 166527009
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
(2S)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4,6-difluoro-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 166526420
N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylindolizine-1-carboxamide
CID 166526670
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-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
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

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-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 166526006) is N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-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-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is CN(C(=O)C1Cc2ccccc21)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-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is NPKHUBUBADSQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O3/c1-26(22(28)15-6-11-4-2-3-5-12(11)15)19-10-29-9-18-20(19)13-7-16(23)17(24)8-14(13)21(27)25-18/h2-5,7-8,15,19H,6,9-10H2,1H3,(H,25,27).
What are the key properties of N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 396.39 g/mol, XLogP of 3.18, 2 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-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 166526006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).