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

C23H17F4N3O4 — CID 166526756

IUPACN-[(1R)-8,9-difluoro-4-methoxy-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide
SMILESCOC1OC[C@H](N(C)C(=O)c2cc3cc(F)c(F)cc3[nH]2)c2c1[nH]c(=O)c1cc(F)c(F)cc21
InChIInChI=1S/C23H17F4N3O4/c1-30(22(32)17-4-9-3-12(24)15(27)7-16(9)28-17)18-8-34-23(33-2)20-19(18)10-5-13(25)14(26)6-11(10)21(31)29-20/h3-7,18,23,28H,8H2,1-2H3,(H,29,31)/t18-,23?/m0/s1
InChIKeyCQERWPPCBUTHNE-XNUZUHMRSA-N
MW475.40 g/mol
LogP4.05
Rot. Bonds3

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

N-[(1R)-8,9-difluoro-4-methoxy-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide (PubChem CID 166526756) has the molecular formula C23H17F4N3O4 and a molecular weight of 475.40 g/mol. Its IUPAC name is N-[(1R)-8,9-difluoro-4-methoxy-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-8,9-difluoro-4-methoxy-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide
PubChem CID166526756
Molecular FormulaC23H17F4N3O4
Molecular Weight475.40 g/mol
Exact Mass475.12
IUPAC NameN-[(1R)-8,9-difluoro-4-methoxy-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide
SMILESCOC1OC[C@H](N(C)C(=O)c2cc3cc(F)c(F)cc3[nH]2)c2c1[nH]c(=O)c1cc(F)c(F)cc21
InChIInChI=1S/C23H17F4N3O4/c1-30(22(32)17-4-9-3-12(24)15(27)7-16(9)28-17)18-8-34-23(33-2)20-19(18)10-5-13(25)14(26)6-11(10)21(31)29-20/h3-7,18,23,28H,8H2,1-2H3,(H,29,31)/t18-,23?/m0/s1
InChIKeyCQERWPPCBUTHNE-XNUZUHMRSA-N
XLogP4.05
TPSA87.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-8,9-difluoro-4-methoxy-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(1R)-8,9-difluoro-4-methoxy-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide (CID 166526756) is N-[(1R)-8,9-difluoro-4-methoxy-6-oxo-1,2,4,5-tetrahydropyrano[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-4-methoxy-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1R)-8,9-difluoro-4-methoxy-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide is COC1OC[C@H](N(C)C(=O)c2cc3cc(F)c(F)cc3[nH]2)c2c1[nH]c(=O)c1cc(F)c(F)cc21.
What is the InChIKey of N-[(1R)-8,9-difluoro-4-methoxy-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide?
The InChIKey is CQERWPPCBUTHNE-XNUZUHMRSA-N. The full InChI is InChI=1S/C23H17F4N3O4/c1-30(22(32)17-4-9-3-12(24)15(27)7-16(9)28-17)18-8-34-23(33-2)20-19(18)10-5-13(25)14(26)6-11(10)21(31)29-20/h3-7,18,23,28H,8H2,1-2H3,(H,29,31)/t18-,23?/m0/s1.
What are the key properties of N-[(1R)-8,9-difluoro-4-methoxy-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide?
N-[(1R)-8,9-difluoro-4-methoxy-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide has a molecular weight of 475.40 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-8,9-difluoro-4-methoxy-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5,6-difluoro-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 166526756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).