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

C27H24FN3O2 — CID 18007778

IUPAC4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide
SMILESCC1CCc2cc(NC(=O)c3ccc(F)c(OCc4cncc5ccccc45)c3)ccc2N1
InChIInChI=1S/C27H24FN3O2/c1-17-6-7-18-12-22(9-11-25(18)30-17)31-27(32)19-8-10-24(28)26(13-19)33-16-21-15-29-14-20-4-2-3-5-23(20)21/h2-5,8-15,17,30H,6-7,16H2,1H3,(H,31,32)
InChIKeyKBFFVQVGJZOPLG-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.95
Rot. Bonds5

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

4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide (PubChem CID 18007778) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide
PubChem CID18007778
Molecular FormulaC27H24FN3O2
Molecular Weight441.51 g/mol
Exact Mass441.19
IUPAC Name4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide
SMILESCC1CCc2cc(NC(=O)c3ccc(F)c(OCc4cncc5ccccc45)c3)ccc2N1
InChIInChI=1S/C27H24FN3O2/c1-17-6-7-18-12-22(9-11-25(18)30-17)31-27(32)19-8-10-24(28)26(13-19)33-16-21-15-29-14-20-4-2-3-5-23(20)21/h2-5,8-15,17,30H,6-7,16H2,1H3,(H,31,32)
InChIKeyKBFFVQVGJZOPLG-UHFFFAOYSA-N
XLogP5.95
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-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
N-Cyclopropyl-6-[(7-methoxy-4-quinolinyl)oxy]-1-naphthalenecarboxamide
CID 11383525
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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide?
The IUPAC name of 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide (CID 18007778) is 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide.
What is the SMILES notation for 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide?
The canonical SMILES for 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide is CC1CCc2cc(NC(=O)c3ccc(F)c(OCc4cncc5ccccc45)c3)ccc2N1.
What is the InChIKey of 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide?
The InChIKey is KBFFVQVGJZOPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-17-6-7-18-12-22(9-11-25(18)30-17)31-27(32)19-8-10-24(28)26(13-19)33-16-21-15-29-14-20-4-2-3-5-23(20)21/h2-5,8-15,17,30H,6-7,16H2,1H3,(H,31,32).
What are the key properties of 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide?
4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide has a molecular weight of 441.51 g/mol, XLogP of 5.95, 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-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide is sourced from PubChem (CID 18007778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).