3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propan-1-amine

C27H21FN4S — CID 69156928

IUPAC3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propan-1-amine
SMILESNCCCc1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1
InChIInChI=1S/C27H21FN4S/c28-22-14-23-21(13-20(22)26-12-18-5-1-2-6-25(18)33-26)27-24(15-30-23)31-16-32(27)19-9-7-17(8-10-19)4-3-11-29/h1-2,5-10,12-16H,3-4,11,29H2
InChIKeyWNZPCCQQIAHRLE-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.49
Rot. Bonds5

About 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propan-1-amine

3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propan-1-amine (PubChem CID 69156928) has the molecular formula C27H21FN4S and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propan-1-amine
PubChem CID69156928
Molecular FormulaC27H21FN4S
Molecular Weight452.56 g/mol
Exact Mass452.15
IUPAC Name3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propan-1-amine
SMILESNCCCc1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1
InChIInChI=1S/C27H21FN4S/c28-22-14-23-21(13-20(22)26-12-18-5-1-2-6-25(18)33-26)27-24(15-30-23)31-16-32(27)19-9-7-17(8-10-19)4-3-11-29/h1-2,5-10,12-16H,3-4,11,29H2
InChIKeyWNZPCCQQIAHRLE-UHFFFAOYSA-N
XLogP6.49
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propan-1-amine?
The IUPAC name of 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propan-1-amine (CID 69156928) is 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propan-1-amine.
What is the SMILES notation for 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propan-1-amine?
The canonical SMILES for 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propan-1-amine is NCCCc1ccc(-n2cnc3cnc4cc(F)c(-c5cc6ccccc6s5)cc4c32)cc1.
What is the InChIKey of 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propan-1-amine?
The InChIKey is WNZPCCQQIAHRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4S/c28-22-14-23-21(13-20(22)26-12-18-5-1-2-6-25(18)33-26)27-24(15-30-23)31-16-32(27)19-9-7-17(8-10-19)4-3-11-29/h1-2,5-10,12-16H,3-4,11,29H2.
What are the key properties of 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propan-1-amine?
3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propan-1-amine has a molecular weight of 452.56 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[8-(1-benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propan-1-amine is sourced from PubChem (CID 69156928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).