1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone

C25H28FN3O — CID 129166337

IUPAC1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCNC(C(C)C)C3)cc2n1
InChIInChI=1S/C25H28FN3O/c1-16(2)25-15-29(11-10-27-25)14-18-4-9-21-22(19-5-7-20(26)8-6-19)13-23(17(3)30)28-24(21)12-18/h4-9,12-13,16,25,27H,10-11,14-15H2,1-3H3
InChIKeySJTOOQKMSPCKJC-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.67
Rot. Bonds5

About 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone

1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone (PubChem CID 129166337) has the molecular formula C25H28FN3O and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone
PubChem CID129166337
Molecular FormulaC25H28FN3O
Molecular Weight405.52 g/mol
Exact Mass405.22
IUPAC Name1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone
SMILESCC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCNC(C(C)C)C3)cc2n1
InChIInChI=1S/C25H28FN3O/c1-16(2)25-15-29(11-10-27-25)14-18-4-9-21-22(19-5-7-20(26)8-6-19)13-23(17(3)30)28-24(21)12-18/h4-9,12-13,16,25,27H,10-11,14-15H2,1-3H3
InChIKeySJTOOQKMSPCKJC-UHFFFAOYSA-N
XLogP4.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone (CID 129166337) is 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone is CC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCNC(C(C)C)C3)cc2n1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone?
The InChIKey is SJTOOQKMSPCKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O/c1-16(2)25-15-29(11-10-27-25)14-18-4-9-21-22(19-5-7-20(26)8-6-19)13-23(17(3)30)28-24(21)12-18/h4-9,12-13,16,25,27H,10-11,14-15H2,1-3H3.
What are the key properties of 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone?
1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone has a molecular weight of 405.52 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-7-[(3-propan-2-ylpiperazin-1-yl)methyl]quinolin-2-yl]ethanone is sourced from PubChem (CID 129166337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).