2-[3-cyclohexyl-2-[2-(4-fluorophenyl)quinolin-6-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone

C31H32FN3O2 — CID 141161227

IUPAC2-[3-cyclohexyl-2-[2-(4-fluorophenyl)quinolin-6-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(Cn1ccc(C2CCCCC2)c1-c1ccc2nc(-c3ccc(F)cc3)ccc2c1)N1CCOCC1
InChIInChI=1S/C31H32FN3O2/c32-26-10-6-23(7-11-26)28-12-8-24-20-25(9-13-29(24)33-28)31-27(22-4-2-1-3-5-22)14-15-35(31)21-30(36)34-16-18-37-19-17-34/h6-15,20,22H,1-5,16-19,21H2
InChIKeyAMLKKYVAGAZRML-UHFFFAOYSA-N
MW497.61 g/mol
LogP6.42
Rot. Bonds5

About 2-[3-cyclohexyl-2-[2-(4-fluorophenyl)quinolin-6-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone

2-[3-cyclohexyl-2-[2-(4-fluorophenyl)quinolin-6-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 141161227) has the molecular formula C31H32FN3O2 and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-[3-cyclohexyl-2-[2-(4-fluorophenyl)quinolin-6-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[3-cyclohexyl-2-[2-(4-fluorophenyl)quinolin-6-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone
PubChem CID141161227
Molecular FormulaC31H32FN3O2
Molecular Weight497.61 g/mol
Exact Mass497.25
IUPAC Name2-[3-cyclohexyl-2-[2-(4-fluorophenyl)quinolin-6-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(Cn1ccc(C2CCCCC2)c1-c1ccc2nc(-c3ccc(F)cc3)ccc2c1)N1CCOCC1
InChIInChI=1S/C31H32FN3O2/c32-26-10-6-23(7-11-26)28-12-8-24-20-25(9-13-29(24)33-28)31-27(22-4-2-1-3-5-22)14-15-35(31)21-30(36)34-16-18-37-19-17-34/h6-15,20,22H,1-5,16-19,21H2
InChIKeyAMLKKYVAGAZRML-UHFFFAOYSA-N
XLogP6.42
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclohexyl-2-[2-(4-fluorophenyl)quinolin-6-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[3-cyclohexyl-2-[2-(4-fluorophenyl)quinolin-6-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone (CID 141161227) is 2-[3-cyclohexyl-2-[2-(4-fluorophenyl)quinolin-6-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[3-cyclohexyl-2-[2-(4-fluorophenyl)quinolin-6-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[3-cyclohexyl-2-[2-(4-fluorophenyl)quinolin-6-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone is O=C(Cn1ccc(C2CCCCC2)c1-c1ccc2nc(-c3ccc(F)cc3)ccc2c1)N1CCOCC1.
What is the InChIKey of 2-[3-cyclohexyl-2-[2-(4-fluorophenyl)quinolin-6-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is AMLKKYVAGAZRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O2/c32-26-10-6-23(7-11-26)28-12-8-24-20-25(9-13-29(24)33-28)31-27(22-4-2-1-3-5-22)14-15-35(31)21-30(36)34-16-18-37-19-17-34/h6-15,20,22H,1-5,16-19,21H2.
What are the key properties of 2-[3-cyclohexyl-2-[2-(4-fluorophenyl)quinolin-6-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone?
2-[3-cyclohexyl-2-[2-(4-fluorophenyl)quinolin-6-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 497.61 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclohexyl-2-[2-(4-fluorophenyl)quinolin-6-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 141161227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).