1-[4-[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]piperazin-1-yl]ethanone

C22H21FN4O2 — CID 71678279

IUPAC1-[4-[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)CC1
InChIInChI=1S/C22H21FN4O2/c1-14(28)26-7-9-27(10-8-26)22(29)20-13-25-21(24)19-12-16(5-6-18(19)20)15-3-2-4-17(23)11-15/h2-6,11-13H,7-10H2,1H3,(H2,24,25)
InChIKeyGVSLAWQQXPDFDY-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.93
Rot. Bonds2

About 1-[4-[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 71678279) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-[4-[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID71678279
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name1-[4-[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)CC1
InChIInChI=1S/C22H21FN4O2/c1-14(28)26-7-9-27(10-8-26)22(29)20-13-25-21(24)19-12-16(5-6-18(19)20)15-3-2-4-17(23)11-15/h2-6,11-13H,7-10H2,1H3,(H2,24,25)
InChIKeyGVSLAWQQXPDFDY-UHFFFAOYSA-N
XLogP2.93
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]piperazin-1-yl]ethanone (CID 71678279) is 1-[4-[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)CC1.
What is the InChIKey of 1-[4-[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is GVSLAWQQXPDFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-14(28)26-7-9-27(10-8-26)22(29)20-13-25-21(24)19-12-16(5-6-18(19)20)15-3-2-4-17(23)11-15/h2-6,11-13H,7-10H2,1H3,(H2,24,25).
What are the key properties of 1-[4-[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 392.43 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71678279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).