2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one

C24H25ClFN3O2 — CID 155127807

IUPAC2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one
SMILESCC1CN(C(=O)C(C)Oc2ccc3c(-c4ccc(F)cc4Cl)ccnc3c2)CC(C)N1
InChIInChI=1S/C24H25ClFN3O2/c1-14-12-29(13-15(2)28-14)24(30)16(3)31-18-5-7-21-19(8-9-27-23(21)11-18)20-6-4-17(26)10-22(20)25/h4-11,14-16,28H,12-13H2,1-3H3
InChIKeyNQRXTSQWPNAYLF-UHFFFAOYSA-N
MW441.93 g/mol
LogP4.67
Rot. Bonds4

About 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one

2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one (PubChem CID 155127807) has the molecular formula C24H25ClFN3O2 and a molecular weight of 441.93 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one
PubChem CID155127807
Molecular FormulaC24H25ClFN3O2
Molecular Weight441.93 g/mol
Exact Mass441.16
IUPAC Name2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one
SMILESCC1CN(C(=O)C(C)Oc2ccc3c(-c4ccc(F)cc4Cl)ccnc3c2)CC(C)N1
InChIInChI=1S/C24H25ClFN3O2/c1-14-12-29(13-15(2)28-14)24(30)16(3)31-18-5-7-21-19(8-9-27-23(21)11-18)20-6-4-17(26)10-22(20)25/h4-11,14-16,28H,12-13H2,1-3H3
InChIKeyNQRXTSQWPNAYLF-UHFFFAOYSA-N
XLogP4.67
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one (CID 155127807) is 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one is CC1CN(C(=O)C(C)Oc2ccc3c(-c4ccc(F)cc4Cl)ccnc3c2)CC(C)N1.
What is the InChIKey of 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one?
The InChIKey is NQRXTSQWPNAYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O2/c1-14-12-29(13-15(2)28-14)24(30)16(3)31-18-5-7-21-19(8-9-27-23(21)11-18)20-6-4-17(26)10-22(20)25/h4-11,14-16,28H,12-13H2,1-3H3.
What are the key properties of 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one?
2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one has a molecular weight of 441.93 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-fluorophenyl)quinolin-7-yl]oxy-1-(3,5-dimethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 155127807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).