1-(2-fluorophenyl)-N-[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methyl]methanamine

C22H24FN3OS — CID 28954896

IUPAC1-(2-fluorophenyl)-N-[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methyl]methanamine
SMILESCSc1ccc2cc(CNCc3ccccc3F)c(N3CCOCC3)nc2c1
InChIInChI=1S/C22H24FN3OS/c1-28-19-7-6-16-12-18(15-24-14-17-4-2-3-5-20(17)23)22(25-21(16)13-19)26-8-10-27-11-9-26/h2-7,12-13,24H,8-11,14-15H2,1H3
InChIKeyXEJFFWOFDQHLEC-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.22
Rot. Bonds6

About 1-(2-fluorophenyl)-N-[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methyl]methanamine

1-(2-fluorophenyl)-N-[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methyl]methanamine (PubChem CID 28954896) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methyl]methanamine
PubChem CID28954896
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name1-(2-fluorophenyl)-N-[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methyl]methanamine
SMILESCSc1ccc2cc(CNCc3ccccc3F)c(N3CCOCC3)nc2c1
InChIInChI=1S/C22H24FN3OS/c1-28-19-7-6-16-12-18(15-24-14-17-4-2-3-5-20(17)23)22(25-21(16)13-19)26-8-10-27-11-9-26/h2-7,12-13,24H,8-11,14-15H2,1H3
InChIKeyXEJFFWOFDQHLEC-UHFFFAOYSA-N
XLogP4.22
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methyl]methanamine?
The IUPAC name of 1-(2-fluorophenyl)-N-[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methyl]methanamine (CID 28954896) is 1-(2-fluorophenyl)-N-[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methyl]methanamine?
The canonical SMILES for 1-(2-fluorophenyl)-N-[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methyl]methanamine is CSc1ccc2cc(CNCc3ccccc3F)c(N3CCOCC3)nc2c1.
What is the InChIKey of 1-(2-fluorophenyl)-N-[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methyl]methanamine?
The InChIKey is XEJFFWOFDQHLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-28-19-7-6-16-12-18(15-24-14-17-4-2-3-5-20(17)23)22(25-21(16)13-19)26-8-10-27-11-9-26/h2-7,12-13,24H,8-11,14-15H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-N-[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methyl]methanamine?
1-(2-fluorophenyl)-N-[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methyl]methanamine has a molecular weight of 397.52 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[(7-methylsulfanyl-2-morpholin-4-ylquinolin-3-yl)methyl]methanamine is sourced from PubChem (CID 28954896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).