N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide

C27H25FN4O — CID 53102372

IUPACN-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1
InChIInChI=1S/C27H25FN4O/c28-24-8-4-5-9-25(24)31-14-16-32(17-15-31)26-23-18-22(11-10-21(23)12-13-29-26)27(33)30-19-20-6-2-1-3-7-20/h1-13,18H,14-17,19H2,(H,30,33)
InChIKeyOXWRHKJBRZJHQI-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.63
Rot. Bonds5

About N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide

N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide (PubChem CID 53102372) has the molecular formula C27H25FN4O and a molecular weight of 440.52 g/mol. Its IUPAC name is N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
PubChem CID53102372
Molecular FormulaC27H25FN4O
Molecular Weight440.52 g/mol
Exact Mass440.20
IUPAC NameN-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1
InChIInChI=1S/C27H25FN4O/c28-24-8-4-5-9-25(24)31-14-16-32(17-15-31)26-23-18-22(11-10-21(23)12-13-29-26)27(33)30-19-20-6-2-1-3-7-20/h1-13,18H,14-17,19H2,(H,30,33)
InChIKeyOXWRHKJBRZJHQI-UHFFFAOYSA-N
XLogP4.63
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)isoquinoline-7-carboxamide
CID 53102384
N-benzyl-6-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-carboxamide
CID 109155589
N-[(4-ethylphenyl)methyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102370
N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 53102427
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide
CID 109171642
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 53102444
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
CID 109213263
1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(furan-2-ylmethyl)isoquinoline-7-carboxamide
CID 53102297
N-benzyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
CID 109169442
N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 95082723
1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid
CID 82571132
5-[4-(2-fluorophenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109234938

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The IUPAC name of N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide (CID 53102372) is N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide.
What is the SMILES notation for N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The canonical SMILES for N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide is O=C(NCc1ccccc1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1.
What is the InChIKey of N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
The InChIKey is OXWRHKJBRZJHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O/c28-24-8-4-5-9-25(24)31-14-16-32(17-15-31)26-23-18-22(11-10-21(23)12-13-29-26)27(33)30-19-20-6-2-1-3-7-20/h1-13,18H,14-17,19H2,(H,30,33).
What are the key properties of N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide?
N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide is sourced from PubChem (CID 53102372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).