N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide

C22H16F3N3O2S — CID 166526917

IUPACN-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide
SMILESCN(C(=O)c1cc2c(F)cccn2c1)[C@@H]1CSCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H16F3N3O2S/c1-27(22(30)11-5-18-14(23)3-2-4-28(18)8-11)19-10-31-9-17-20(19)12-6-15(24)16(25)7-13(12)21(29)26-17/h2-8,19H,9-10H2,1H3,(H,26,29)/t19-/m1/s1
InChIKeyKXDGNYKOIWNYSI-LJQANCHMSA-N
MW443.45 g/mol
LogP4.26
Rot. Bonds2

About N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide

N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide (PubChem CID 166526917) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide
PubChem CID166526917
Molecular FormulaC22H16F3N3O2S
Molecular Weight443.45 g/mol
Exact Mass443.09
IUPAC NameN-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide
SMILESCN(C(=O)c1cc2c(F)cccn2c1)[C@@H]1CSCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H16F3N3O2S/c1-27(22(30)11-5-18-14(23)3-2-4-28(18)8-11)19-10-31-9-17-20(19)12-6-15(24)16(25)7-13(12)21(29)26-17/h2-8,19H,9-10H2,1H3,(H,26,29)/t19-/m1/s1
InChIKeyKXDGNYKOIWNYSI-LJQANCHMSA-N
XLogP4.26
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide with MolForge

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Related Compounds

N-[(1R)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 166526823
8-fluoro-N-methyl-N-(8-methyl-6-oxo-9-phosphanyl-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)indolizine-2-carboxamide
CID 175615079
8-(difluoromethyl)-N-[(1R)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-N-methylindolizine-2-carboxamide
CID 166526061
N-(8-fluoro-9-methyl-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl)-N-methylindolizine-6-carboxamide
CID 163919840
N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylindolizine-1-carboxamide
CID 166526670
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169059070
N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169058906
N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169279182
N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylimidazo[1,2-a]pyridine-6-carboxamide
CID 166526952
4-chloro-N-[(1S)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-3,5-difluoro-N-methylbenzamide
CID 166526795
N-[(1R)-8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylindolizine-6-carboxamide
CID 166526866
N-(8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 166526527

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide?
The IUPAC name of N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide (CID 166526917) is N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide.
What is the SMILES notation for N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide?
The canonical SMILES for N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide is CN(C(=O)c1cc2c(F)cccn2c1)[C@@H]1CSCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide?
The InChIKey is KXDGNYKOIWNYSI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c1-27(22(30)11-5-18-14(23)3-2-4-28(18)8-11)19-10-31-9-17-20(19)12-6-15(24)16(25)7-13(12)21(29)26-17/h2-8,19H,9-10H2,1H3,(H,26,29)/t19-/m1/s1.
What are the key properties of N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide?
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 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-tetrahydrothiopyrano[3,4-c]isoquinolin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide is sourced from PubChem (CID 166526917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).