4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide

C26H22FN3O2 — CID 18007670

IUPAC4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)CCCN2)c1ccc(F)c(OCc2cncc3ccccc23)c1
InChIInChI=1S/C26H22FN3O2/c27-23-9-7-18(26(31)30-21-8-10-24-17(12-21)5-3-11-29-24)13-25(23)32-16-20-15-28-14-19-4-1-2-6-22(19)20/h1-2,4,6-10,12-15,29H,3,5,11,16H2,(H,30,31)
InChIKeyYLUWTLABTYCLOI-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.56
Rot. Bonds5

About 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide

4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide (PubChem CID 18007670) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide
PubChem CID18007670
Molecular FormulaC26H22FN3O2
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC Name4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)CCCN2)c1ccc(F)c(OCc2cncc3ccccc23)c1
InChIInChI=1S/C26H22FN3O2/c27-23-9-7-18(26(31)30-21-8-10-24-17(12-21)5-3-11-29-24)13-25(23)32-16-20-15-28-14-19-4-1-2-6-22(19)20/h1-2,4,6-10,12-15,29H,3,5,11,16H2,(H,30,31)
InChIKeyYLUWTLABTYCLOI-UHFFFAOYSA-N
XLogP5.56
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide with MolForge

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Related Compounds

4-fluoro-3-[2-(4-fluorophenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396290
4-fluoro-3-[2-(4-methoxyphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396291
4-fluoro-3-[2-(4-methylphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396292
Biarylether amide quinoline, 4g
CID 44123769
Biarylether amide quinoline, 4b
CID 44472992
Biarylether amide quinoline, 4c
CID 44472993
Biarylether amide quinoline, 4f
CID 44472996
N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide
CID 121363591
2-((6,7-dimethoxyquinolin-4-yl)methyl)-N-(4-fluoro-3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24849200
2-((6,7-dimethoxyquinolin-4-yl)methyl)-N-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 44568608
N-[(1R)-1-(3-methoxyphenyl)ethyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 86764444
3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052465

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide?
The IUPAC name of 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide (CID 18007670) is 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide.
What is the SMILES notation for 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide?
The canonical SMILES for 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide is O=C(Nc1ccc2c(c1)CCCN2)c1ccc(F)c(OCc2cncc3ccccc23)c1.
What is the InChIKey of 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide?
The InChIKey is YLUWTLABTYCLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2/c27-23-9-7-18(26(31)30-21-8-10-24-17(12-21)5-3-11-29-24)13-25(23)32-16-20-15-28-14-19-4-1-2-6-22(19)20/h1-2,4,6-10,12-15,29H,3,5,11,16H2,(H,30,31).
What are the key properties of 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide?
4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide has a molecular weight of 427.48 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide is sourced from PubChem (CID 18007670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).