N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methylpiperazine-1-carboxamide

C22H23FN4O — CID 67974856

IUPACN-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methylpiperazine-1-carboxamide
SMILESCc1ccc(F)cc1-c1ccc2cc(NC(=O)N3CCN(C)CC3)ncc2c1
InChIInChI=1S/C22H23FN4O/c1-15-3-6-19(23)13-20(15)17-5-4-16-12-21(24-14-18(16)11-17)25-22(28)27-9-7-26(2)8-10-27/h3-6,11-14H,7-10H2,1-2H3,(H,24,25,28)
InChIKeyHKYJREKNWHUPDY-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.13
Rot. Bonds2

About N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methylpiperazine-1-carboxamide

N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 67974856) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methylpiperazine-1-carboxamide
PubChem CID67974856
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC NameN-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methylpiperazine-1-carboxamide
SMILESCc1ccc(F)cc1-c1ccc2cc(NC(=O)N3CCN(C)CC3)ncc2c1
InChIInChI=1S/C22H23FN4O/c1-15-3-6-19(23)13-20(15)17-5-4-16-12-21(24-14-18(16)11-17)25-22(28)27-9-7-26(2)8-10-27/h3-6,11-14H,7-10H2,1-2H3,(H,24,25,28)
InChIKeyHKYJREKNWHUPDY-UHFFFAOYSA-N
XLogP4.13
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methylpiperazine-1-carboxamide (CID 67974856) is N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methylpiperazine-1-carboxamide is Cc1ccc(F)cc1-c1ccc2cc(NC(=O)N3CCN(C)CC3)ncc2c1.
What is the InChIKey of N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methylpiperazine-1-carboxamide?
The InChIKey is HKYJREKNWHUPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-15-3-6-19(23)13-20(15)17-5-4-16-12-21(24-14-18(16)11-17)25-22(28)27-9-7-26(2)8-10-27/h3-6,11-14H,7-10H2,1-2H3,(H,24,25,28).
What are the key properties of N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methylpiperazine-1-carboxamide?
N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 67974856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).