2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxy-4-methylquinoline

C21H22FN3O — CID 1368209

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxy-4-methylquinoline
SMILESCOc1ccc2c(C)cc(N3CCN(c4ccc(F)cc4)CC3)nc2c1
InChIInChI=1S/C21H22FN3O/c1-15-13-21(23-20-14-18(26-2)7-8-19(15)20)25-11-9-24(10-12-25)17-5-3-16(22)4-6-17/h3-8,13-14H,9-12H2,1-2H3
InChIKeyCKMYOVXRWBUCBE-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.02
Rot. Bonds3

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxy-4-methylquinoline

2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxy-4-methylquinoline (PubChem CID 1368209) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxy-4-methylquinoline.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxy-4-methylquinoline
PubChem CID1368209
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxy-4-methylquinoline
SMILESCOc1ccc2c(C)cc(N3CCN(c4ccc(F)cc4)CC3)nc2c1
InChIInChI=1S/C21H22FN3O/c1-15-13-21(23-20-14-18(26-2)7-8-19(15)20)25-11-9-24(10-12-25)17-5-3-16(22)4-6-17/h3-8,13-14H,9-12H2,1-2H3
InChIKeyCKMYOVXRWBUCBE-UHFFFAOYSA-N
XLogP4.02
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxy-4-methylquinoline?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxy-4-methylquinoline (CID 1368209) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxy-4-methylquinoline.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxy-4-methylquinoline?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxy-4-methylquinoline is COc1ccc2c(C)cc(N3CCN(c4ccc(F)cc4)CC3)nc2c1.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxy-4-methylquinoline?
The InChIKey is CKMYOVXRWBUCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-15-13-21(23-20-14-18(26-2)7-8-19(15)20)25-11-9-24(10-12-25)17-5-3-16(22)4-6-17/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxy-4-methylquinoline?
2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxy-4-methylquinoline has a molecular weight of 351.43 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methoxy-4-methylquinoline is sourced from PubChem (CID 1368209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).