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

C22H16ClF2N3O3 — CID 166526574

IUPAC4-chloro-6-fluoro-N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2c(Cl)cc(F)cc2[nH]1)[C@H]1COCc2[nH]c(=O)c3cc(F)ccc3c21
InChIInChI=1S/C22H16ClF2N3O3/c1-28(22(30)17-7-14-15(23)5-11(25)6-16(14)26-17)19-9-31-8-18-20(19)12-3-2-10(24)4-13(12)21(29)27-18/h2-7,19,26H,8-9H2,1H3,(H,27,29)/t19-/m0/s1
InChIKeyXIEZETXDOCNMMD-IBGZPJMESA-N
MW443.84 g/mol
LogP4.28
Rot. Bonds2

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

4-chloro-6-fluoro-N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide (PubChem CID 166526574) has the molecular formula C22H16ClF2N3O3 and a molecular weight of 443.84 g/mol. Its IUPAC name is 4-chloro-6-fluoro-N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-6-fluoro-N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide
PubChem CID166526574
Molecular FormulaC22H16ClF2N3O3
Molecular Weight443.84 g/mol
Exact Mass443.08
IUPAC Name4-chloro-6-fluoro-N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2c(Cl)cc(F)cc2[nH]1)[C@H]1COCc2[nH]c(=O)c3cc(F)ccc3c21
InChIInChI=1S/C22H16ClF2N3O3/c1-28(22(30)17-7-14-15(23)5-11(25)6-16(14)26-17)19-9-31-8-18-20(19)12-3-2-10(24)4-13(12)21(29)27-18/h2-7,19,26H,8-9H2,1H3,(H,27,29)/t19-/m0/s1
InChIKeyXIEZETXDOCNMMD-IBGZPJMESA-N
XLogP4.28
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-fluoro-N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of 4-chloro-6-fluoro-N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide (CID 166526574) is 4-chloro-6-fluoro-N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for 4-chloro-6-fluoro-N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for 4-chloro-6-fluoro-N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide is CN(C(=O)c1cc2c(Cl)cc(F)cc2[nH]1)[C@H]1COCc2[nH]c(=O)c3cc(F)ccc3c21.
What is the InChIKey of 4-chloro-6-fluoro-N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide?
The InChIKey is XIEZETXDOCNMMD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H16ClF2N3O3/c1-28(22(30)17-7-14-15(23)5-11(25)6-16(14)26-17)19-9-31-8-18-20(19)12-3-2-10(24)4-13(12)21(29)27-18/h2-7,19,26H,8-9H2,1H3,(H,27,29)/t19-/m0/s1.
What are the key properties of 4-chloro-6-fluoro-N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide?
4-chloro-6-fluoro-N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide has a molecular weight of 443.84 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-fluoro-N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 166526574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).