1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]methanamine

C23H25FN2O3 — CID 26350996

IUPAC1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]methanamine
SMILESCc1ccc2nc(OCc3cccc(F)c3)c(CNC[C@H]3COCCO3)cc2c1
InChIInChI=1S/C23H25FN2O3/c1-16-5-6-22-18(9-16)11-19(12-25-13-21-15-27-7-8-28-21)23(26-22)29-14-17-3-2-4-20(24)10-17/h2-6,9-11,21,25H,7-8,12-15H2,1H3/t21-/m0/s1
InChIKeyQRICSXYTKKWLGA-NRFANRHFSA-N
MW396.46 g/mol
LogP3.77
Rot. Bonds7

About 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]methanamine

1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]methanamine (PubChem CID 26350996) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]methanamine
PubChem CID26350996
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]methanamine
SMILESCc1ccc2nc(OCc3cccc(F)c3)c(CNC[C@H]3COCCO3)cc2c1
InChIInChI=1S/C23H25FN2O3/c1-16-5-6-22-18(9-16)11-19(12-25-13-21-15-27-7-8-28-21)23(26-22)29-14-17-3-2-4-20(24)10-17/h2-6,9-11,21,25H,7-8,12-15H2,1H3/t21-/m0/s1
InChIKeyQRICSXYTKKWLGA-NRFANRHFSA-N
XLogP3.77
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]methanamine?
The IUPAC name of 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]methanamine (CID 26350996) is 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]methanamine.
What is the SMILES notation for 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]methanamine?
The canonical SMILES for 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]methanamine is Cc1ccc2nc(OCc3cccc(F)c3)c(CNC[C@H]3COCCO3)cc2c1.
What is the InChIKey of 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]methanamine?
The InChIKey is QRICSXYTKKWLGA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-16-5-6-22-18(9-16)11-19(12-25-13-21-15-27-7-8-28-21)23(26-22)29-14-17-3-2-4-20(24)10-17/h2-6,9-11,21,25H,7-8,12-15H2,1H3/t21-/m0/s1.
What are the key properties of 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]methanamine?
1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]methanamine has a molecular weight of 396.46 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]methanamine is sourced from PubChem (CID 26350996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).