1-(3-chloro-4-fluorophenyl)-N-[(7-methoxy-2-pyridin-4-ylquinolin-3-yl)methyl]methanamine

C23H19ClFN3O — CID 59803992

IUPAC1-(3-chloro-4-fluorophenyl)-N-[(7-methoxy-2-pyridin-4-ylquinolin-3-yl)methyl]methanamine
SMILESCOc1ccc2cc(CNCc3ccc(F)c(Cl)c3)c(-c3ccncc3)nc2c1
InChIInChI=1S/C23H19ClFN3O/c1-29-19-4-3-17-11-18(14-27-13-15-2-5-21(25)20(24)10-15)23(28-22(17)12-19)16-6-8-26-9-7-16/h2-12,27H,13-14H2,1H3
InChIKeyLQYQYFKSXLHGGN-UHFFFAOYSA-N
MW407.88 g/mol
LogP5.39
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-N-[(7-methoxy-2-pyridin-4-ylquinolin-3-yl)methyl]methanamine

1-(3-chloro-4-fluorophenyl)-N-[(7-methoxy-2-pyridin-4-ylquinolin-3-yl)methyl]methanamine (PubChem CID 59803992) has the molecular formula C23H19ClFN3O and a molecular weight of 407.88 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[(7-methoxy-2-pyridin-4-ylquinolin-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[(7-methoxy-2-pyridin-4-ylquinolin-3-yl)methyl]methanamine
PubChem CID59803992
Molecular FormulaC23H19ClFN3O
Molecular Weight407.88 g/mol
Exact Mass407.12
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[(7-methoxy-2-pyridin-4-ylquinolin-3-yl)methyl]methanamine
SMILESCOc1ccc2cc(CNCc3ccc(F)c(Cl)c3)c(-c3ccncc3)nc2c1
InChIInChI=1S/C23H19ClFN3O/c1-29-19-4-3-17-11-18(14-27-13-15-2-5-21(25)20(24)10-15)23(28-22(17)12-19)16-6-8-26-9-7-16/h2-12,27H,13-14H2,1H3
InChIKeyLQYQYFKSXLHGGN-UHFFFAOYSA-N
XLogP5.39
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.88
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(7-methoxy-2-pyridin-4-ylquinolin-3-yl)methyl]methanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(7-methoxy-2-pyridin-4-ylquinolin-3-yl)methyl]methanamine (CID 59803992) is 1-(3-chloro-4-fluorophenyl)-N-[(7-methoxy-2-pyridin-4-ylquinolin-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[(7-methoxy-2-pyridin-4-ylquinolin-3-yl)methyl]methanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[(7-methoxy-2-pyridin-4-ylquinolin-3-yl)methyl]methanamine is COc1ccc2cc(CNCc3ccc(F)c(Cl)c3)c(-c3ccncc3)nc2c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[(7-methoxy-2-pyridin-4-ylquinolin-3-yl)methyl]methanamine?
The InChIKey is LQYQYFKSXLHGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O/c1-29-19-4-3-17-11-18(14-27-13-15-2-5-21(25)20(24)10-15)23(28-22(17)12-19)16-6-8-26-9-7-16/h2-12,27H,13-14H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[(7-methoxy-2-pyridin-4-ylquinolin-3-yl)methyl]methanamine?
1-(3-chloro-4-fluorophenyl)-N-[(7-methoxy-2-pyridin-4-ylquinolin-3-yl)methyl]methanamine has a molecular weight of 407.88 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[(7-methoxy-2-pyridin-4-ylquinolin-3-yl)methyl]methanamine is sourced from PubChem (CID 59803992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).