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

C22H17F2N3O3 — CID 166526670

IUPACN-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylindolizine-1-carboxamide
SMILESCN(C(=O)c1ccn2ccccc12)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H17F2N3O3/c1-26(22(29)12-5-7-27-6-3-2-4-18(12)27)19-11-30-10-17-20(19)13-8-15(23)16(24)9-14(13)21(28)25-17/h2-9,19H,10-11H2,1H3,(H,25,28)
InChIKeyNZMFKAQICGDSDH-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.40
Rot. Bonds2

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

N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylindolizine-1-carboxamide (PubChem CID 166526670) has the molecular formula C22H17F2N3O3 and a molecular weight of 409.39 g/mol. Its IUPAC name is N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylindolizine-1-carboxamide
PubChem CID166526670
Molecular FormulaC22H17F2N3O3
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC NameN-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylindolizine-1-carboxamide
SMILESCN(C(=O)c1ccn2ccccc12)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIInChI=1S/C22H17F2N3O3/c1-26(22(29)12-5-7-27-6-3-2-4-18(12)27)19-11-30-10-17-20(19)13-8-15(23)16(24)9-14(13)21(28)25-17/h2-9,19H,10-11H2,1H3,(H,25,28)
InChIKeyNZMFKAQICGDSDH-UHFFFAOYSA-N
XLogP3.40
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylindolizine-1-carboxamide?
The IUPAC name of N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylindolizine-1-carboxamide (CID 166526670) is N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylindolizine-1-carboxamide.
What is the SMILES notation for N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylindolizine-1-carboxamide?
The canonical SMILES for N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylindolizine-1-carboxamide is CN(C(=O)c1ccn2ccccc12)C1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21.
What is the InChIKey of N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylindolizine-1-carboxamide?
The InChIKey is NZMFKAQICGDSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3/c1-26(22(29)12-5-7-27-6-3-2-4-18(12)27)19-11-30-10-17-20(19)13-8-15(23)16(24)9-14(13)21(28)25-17/h2-9,19H,10-11H2,1H3,(H,25,28).
What are the key properties of N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylindolizine-1-carboxamide?
N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylindolizine-1-carboxamide has a molecular weight of 409.39 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylindolizine-1-carboxamide is sourced from PubChem (CID 166526670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).