3-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-5-fluorobenzamide

C22H20BrFN2O2 — CID 90029377

IUPAC3-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-5-fluorobenzamide
SMILESNC(=O)c1cc(F)cc(C2CCC(Oc3ccnc4c(Br)cccc34)CC2)c1
InChIInChI=1S/C22H20BrFN2O2/c23-19-3-1-2-18-20(8-9-26-21(18)19)28-17-6-4-13(5-7-17)14-10-15(22(25)27)12-16(24)11-14/h1-3,8-13,17H,4-7H2,(H2,25,27)
InChIKeyJKFKTUPBOPZFEC-UHFFFAOYSA-N
MW443.32 g/mol
LogP5.34
Rot. Bonds4

About 3-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-5-fluorobenzamide

3-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-5-fluorobenzamide (PubChem CID 90029377) has the molecular formula C22H20BrFN2O2 and a molecular weight of 443.32 g/mol. Its IUPAC name is 3-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-5-fluorobenzamide
PubChem CID90029377
Molecular FormulaC22H20BrFN2O2
Molecular Weight443.32 g/mol
Exact Mass442.07
IUPAC Name3-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-5-fluorobenzamide
SMILESNC(=O)c1cc(F)cc(C2CCC(Oc3ccnc4c(Br)cccc34)CC2)c1
InChIInChI=1S/C22H20BrFN2O2/c23-19-3-1-2-18-20(8-9-26-21(18)19)28-17-6-4-13(5-7-17)14-10-15(22(25)27)12-16(24)11-14/h1-3,8-13,17H,4-7H2,(H2,25,27)
InChIKeyJKFKTUPBOPZFEC-UHFFFAOYSA-N
XLogP5.34
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.32
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-5-fluorobenzamide?
The IUPAC name of 3-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-5-fluorobenzamide (CID 90029377) is 3-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-5-fluorobenzamide.
What is the SMILES notation for 3-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-5-fluorobenzamide?
The canonical SMILES for 3-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-5-fluorobenzamide is NC(=O)c1cc(F)cc(C2CCC(Oc3ccnc4c(Br)cccc34)CC2)c1.
What is the InChIKey of 3-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-5-fluorobenzamide?
The InChIKey is JKFKTUPBOPZFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN2O2/c23-19-3-1-2-18-20(8-9-26-21(18)19)28-17-6-4-13(5-7-17)14-10-15(22(25)27)12-16(24)11-14/h1-3,8-13,17H,4-7H2,(H2,25,27).
What are the key properties of 3-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-5-fluorobenzamide?
3-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-5-fluorobenzamide has a molecular weight of 443.32 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(8-bromoquinolin-4-yl)oxycyclohexyl]-5-fluorobenzamide is sourced from PubChem (CID 90029377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).