N-[(1R)-8,9-difluoro-5-(2-hydroxyethyl)-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide

C24H19F4N3O4 — CID 166525904

IUPACN-[(1R)-8,9-difluoro-5-(2-hydroxyethyl)-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2cc(F)c(F)cc2[nH]1)[C@H]1COCc2c1c1cc(F)c(F)cc1c(=O)n2CCO
InChIInChI=1S/C24H19F4N3O4/c1-30(24(34)19-5-11-4-14(25)17(28)8-18(11)29-19)20-9-35-10-21-22(20)12-6-15(26)16(27)7-13(12)23(33)31(21)2-3-32/h4-8,20,29,32H,2-3,9-10H2,1H3/t20-/m0/s1
InChIKeyUMLNHTFKPLYLPL-FQEVSTJZSA-N
MW489.43 g/mol
LogP3.38
Rot. Bonds4

About N-[(1R)-8,9-difluoro-5-(2-hydroxyethyl)-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide

N-[(1R)-8,9-difluoro-5-(2-hydroxyethyl)-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide (PubChem CID 166525904) has the molecular formula C24H19F4N3O4 and a molecular weight of 489.43 g/mol. Its IUPAC name is N-[(1R)-8,9-difluoro-5-(2-hydroxyethyl)-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-8,9-difluoro-5-(2-hydroxyethyl)-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide
PubChem CID166525904
Molecular FormulaC24H19F4N3O4
Molecular Weight489.43 g/mol
Exact Mass489.13
IUPAC NameN-[(1R)-8,9-difluoro-5-(2-hydroxyethyl)-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2cc(F)c(F)cc2[nH]1)[C@H]1COCc2c1c1cc(F)c(F)cc1c(=O)n2CCO
InChIInChI=1S/C24H19F4N3O4/c1-30(24(34)19-5-11-4-14(25)17(28)8-18(11)29-19)20-9-35-10-21-22(20)12-6-15(26)16(27)7-13(12)23(33)31(21)2-3-32/h4-8,20,29,32H,2-3,9-10H2,1H3/t20-/m0/s1
InChIKeyUMLNHTFKPLYLPL-FQEVSTJZSA-N
XLogP3.38
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-8,9-difluoro-5-(2-hydroxyethyl)-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-2-(1H-indol-2-ylformamido)-4-methylpentanamide
CID 23648426
N-[(2S,3R)-4-(dimethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-5-fluoro-1H-indole-2-carboxamide
CID 10572026
[4-(2-benzhydryloxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 10575070
3-ethyl-N-(1-hydroxy-3-phenylpropan-2-yl)-5-(trifluoromethyl)-1H-indole-2-carboxamide
CID 145978377
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-fluoro-1H-indole-2-carboxamide
CID 117685805
methyl 4-((12aS)-2-methyl-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-6-yl)benzoate
CID 16398942
Hbv-IN-48
CID 166525940
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-fluoro-N-methyl-1H-indole-2-carboxamide
CID 166526007
N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-7-fluoro-N-methyl-1H-indole-2-carboxamide
CID 166526120
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide
CID 166526511
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 166526662
N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide
CID 169058807

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-8,9-difluoro-5-(2-hydroxyethyl)-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(1R)-8,9-difluoro-5-(2-hydroxyethyl)-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide (CID 166525904) is N-[(1R)-8,9-difluoro-5-(2-hydroxyethyl)-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1R)-8,9-difluoro-5-(2-hydroxyethyl)-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1R)-8,9-difluoro-5-(2-hydroxyethyl)-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide is CN(C(=O)c1cc2cc(F)c(F)cc2[nH]1)[C@H]1COCc2c1c1cc(F)c(F)cc1c(=O)n2CCO.
What is the InChIKey of N-[(1R)-8,9-difluoro-5-(2-hydroxyethyl)-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide?
The InChIKey is UMLNHTFKPLYLPL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19F4N3O4/c1-30(24(34)19-5-11-4-14(25)17(28)8-18(11)29-19)20-9-35-10-21-22(20)12-6-15(26)16(27)7-13(12)23(33)31(21)2-3-32/h4-8,20,29,32H,2-3,9-10H2,1H3/t20-/m0/s1.
What are the key properties of N-[(1R)-8,9-difluoro-5-(2-hydroxyethyl)-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide?
N-[(1R)-8,9-difluoro-5-(2-hydroxyethyl)-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide has a molecular weight of 489.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-8,9-difluoro-5-(2-hydroxyethyl)-6-oxo-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 166525904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).