N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-methoxy-N-methyl-1H-indole-2-carboxamide

C23H19F2N3O4 — CID 166526220

IUPACN-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-methoxy-N-methyl-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)N(C)[C@@H]3COCc4[nH]c(=O)c5cc(F)c(F)cc5c43)[nH]c2c1
InChIInChI=1S/C23H19F2N3O4/c1-28(23(30)18-5-11-3-4-12(31-2)6-17(11)26-18)20-10-32-9-19-21(20)13-7-15(24)16(25)8-14(13)22(29)27-19/h3-8,20,26H,9-10H2,1-2H3,(H,27,29)/t20-/m1/s1
InChIKeyRUCDVBWQPFBYJL-HXUWFJFHSA-N
MW439.42 g/mol
LogP3.64
Rot. Bonds3

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

N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-methoxy-N-methyl-1H-indole-2-carboxamide (PubChem CID 166526220) has the molecular formula C23H19F2N3O4 and a molecular weight of 439.42 g/mol. Its IUPAC name is N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-methoxy-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-methoxy-N-methyl-1H-indole-2-carboxamide
PubChem CID166526220
Molecular FormulaC23H19F2N3O4
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC NameN-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-methoxy-N-methyl-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)N(C)[C@@H]3COCc4[nH]c(=O)c5cc(F)c(F)cc5c43)[nH]c2c1
InChIInChI=1S/C23H19F2N3O4/c1-28(23(30)18-5-11-3-4-12(31-2)6-17(11)26-18)20-10-32-9-19-21(20)13-7-15(24)16(25)8-14(13)22(29)27-19/h3-8,20,26H,9-10H2,1-2H3,(H,27,29)/t20-/m1/s1
InChIKeyRUCDVBWQPFBYJL-HXUWFJFHSA-N
XLogP3.64
TPSA87.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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-[(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-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-ethyl-N-methyl-1H-indole-2-carboxamide
CID 166526478
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 166526395
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
4-(difluoromethyl)-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 166526011
4-(difluoromethyl)-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 166526778
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
6-(difluoromethyl)-5-fluoro-N-[(1S)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide
CID 166525870
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-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 166526968
7-chloro-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 166526707

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]-6-methoxy-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-methoxy-N-methyl-1H-indole-2-carboxamide (CID 166526220) is N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-methoxy-N-methyl-1H-indole-2-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]-6-methoxy-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-methoxy-N-methyl-1H-indole-2-carboxamide is COc1ccc2cc(C(=O)N(C)[C@@H]3COCc4[nH]c(=O)c5cc(F)c(F)cc5c43)[nH]c2c1.
What is the InChIKey of N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-methoxy-N-methyl-1H-indole-2-carboxamide?
The InChIKey is RUCDVBWQPFBYJL-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H19F2N3O4/c1-28(23(30)18-5-11-3-4-12(31-2)6-17(11)26-18)20-10-32-9-19-21(20)13-7-15(24)16(25)8-14(13)22(29)27-19/h3-8,20,26H,9-10H2,1-2H3,(H,27,29)/t20-/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]-6-methoxy-N-methyl-1H-indole-2-carboxamide?
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-methoxy-N-methyl-1H-indole-2-carboxamide has a molecular weight of 439.42 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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]-6-methoxy-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 166526220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).