N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]quinoline-6-carboxamide

C25H18FN3O — CID 70081589

IUPACN-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]quinoline-6-carboxamide
SMILESO=C(Nc1ccc(C2=NCCc3ccc(F)cc32)cc1)c1ccc2ncccc2c1
InChIInChI=1S/C25H18FN3O/c26-20-7-3-16-11-13-28-24(22(16)15-20)17-4-8-21(9-5-17)29-25(30)19-6-10-23-18(14-19)2-1-12-27-23/h1-10,12,14-15H,11,13H2,(H,29,30)
InChIKeyHBYMXFNEWSLEKR-UHFFFAOYSA-N
MW395.44 g/mol
LogP5.02
Rot. Bonds3

About N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]quinoline-6-carboxamide

N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]quinoline-6-carboxamide (PubChem CID 70081589) has the molecular formula C25H18FN3O and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]quinoline-6-carboxamide
PubChem CID70081589
Molecular FormulaC25H18FN3O
Molecular Weight395.44 g/mol
Exact Mass395.14
IUPAC NameN-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]quinoline-6-carboxamide
SMILESO=C(Nc1ccc(C2=NCCc3ccc(F)cc32)cc1)c1ccc2ncccc2c1
InChIInChI=1S/C25H18FN3O/c26-20-7-3-16-11-13-28-24(22(16)15-20)17-4-8-21(9-5-17)29-25(30)19-6-10-23-18(14-19)2-1-12-27-23/h1-10,12,14-15H,11,13H2,(H,29,30)
InChIKeyHBYMXFNEWSLEKR-UHFFFAOYSA-N
XLogP5.02
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-iodophenyl)quinoline-6-carboxamide
CID 60723213
N-pyridin-4-ylquinoline-6-carboxamide
CID 53313330
N-(3-bromo-4-fluorophenyl)quinoline-6-carboxamide
CID 115661425
N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]quinoline-6-carboxamide
CID 118063587
N-quinolin-6-ylbenzamide
CID 833617
N-(3-amino-4-bromophenyl)quinoline-6-carboxamide
CID 79754299
aniline;molecular hydrogen;N-(4-sulfanylphenyl)quinoline-6-carboxamide;dihydrate
CID 162520932
3-fluoro-4-methoxy-N-quinolin-6-ylbenzamide
CID 78878548
N-quinolin-6-yl-2H-benzotriazole-5-carboxamide
CID 60555981
N-[(4-fluorophenyl)methyl]quinoline-6-carboxamide
CID 59192191
2-(2-chloro-3-pyridinyl)-N-(4-fluorophenyl)-1,3-benzoxazole-6-carboxamide
CID 134796280
N-quinolin-6-yl-3-sulfanylbenzamide
CID 107028522

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]quinoline-6-carboxamide?
The IUPAC name of N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]quinoline-6-carboxamide (CID 70081589) is N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]quinoline-6-carboxamide.
What is the SMILES notation for N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]quinoline-6-carboxamide?
The canonical SMILES for N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]quinoline-6-carboxamide is O=C(Nc1ccc(C2=NCCc3ccc(F)cc32)cc1)c1ccc2ncccc2c1.
What is the InChIKey of N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]quinoline-6-carboxamide?
The InChIKey is HBYMXFNEWSLEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O/c26-20-7-3-16-11-13-28-24(22(16)15-20)17-4-8-21(9-5-17)29-25(30)19-6-10-23-18(14-19)2-1-12-27-23/h1-10,12,14-15H,11,13H2,(H,29,30).
What are the key properties of N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]quinoline-6-carboxamide?
N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]quinoline-6-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]quinoline-6-carboxamide is sourced from PubChem (CID 70081589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).