1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]methyl]methanamine

C23H25FN2O3S — CID 31125714

IUPAC1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]methyl]methanamine
SMILESCSc1ccc2cc(CNC[C@H]3COCCO3)c(OCc3ccccc3F)nc2c1
InChIInChI=1S/C23H25FN2O3S/c1-30-20-7-6-16-10-18(12-25-13-19-15-27-8-9-28-19)23(26-22(16)11-20)29-14-17-4-2-3-5-21(17)24/h2-7,10-11,19,25H,8-9,12-15H2,1H3/t19-/m0/s1
InChIKeyWQKVPAJUWDHARW-IBGZPJMESA-N
MW428.53 g/mol
LogP4.18
Rot. Bonds8

About 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]methyl]methanamine

1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]methyl]methanamine (PubChem CID 31125714) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]methyl]methanamine
PubChem CID31125714
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]methyl]methanamine
SMILESCSc1ccc2cc(CNC[C@H]3COCCO3)c(OCc3ccccc3F)nc2c1
InChIInChI=1S/C23H25FN2O3S/c1-30-20-7-6-16-10-18(12-25-13-19-15-27-8-9-28-19)23(26-22(16)11-20)29-14-17-4-2-3-5-21(17)24/h2-7,10-11,19,25H,8-9,12-15H2,1H3/t19-/m0/s1
InChIKeyWQKVPAJUWDHARW-IBGZPJMESA-N
XLogP4.18
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]methylamino]propanamide
CID 126463051
2-[[2-[(2-Fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]methylamino]ethanol
CID 126465027
6-fluoro-N-(2-phenylethyl)-3,4-dihydro-2H-pyrano[2,3-b]quinolin-5-amine
CID 14372838
2,3-dihydro-7-isopropoxy-9-(trifluoromethyl)-1H-[1,4]thiazino[3,2-g]quinoline
CID 18416152
1-(6-Fluoro-2-phenylquinolin-4-yl)oxy-3-(methylamino)propan-2-ol
CID 18433117
6-fluoro-N-(3-phenylpropyl)-3,4-dihydro-2H-pyrano[2,3-b]quinolin-5-amine
CID 57084486
4-[(6-Fluoro-2-methoxyquinolin-3-yl)-(4-methylsulfanylphenyl)methyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-ol
CID 117893211
({7-Fluoro-2-[2-(phenylthio)ethoxy]-3-quinolinyl}methyl)[3-(4-morpholinyl)propyl]amine
CID 26344593
1-[2-[(2-fluorobenzyl)oxy]-7-(methylthio)-3-quinolinyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
CID 26349814
1-[(2R)-1,4-dioxan-2-yl]-N-[[2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]methanamine
CID 26350992
1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(3-fluorophenyl)methoxy]-6-methylquinolin-3-yl]methyl]methanamine
CID 26350996
1-[(2R)-1,4-dioxan-2-yl]-N-[[7-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]methoxy]quinolin-3-yl]methyl]methanamine
CID 26363745

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]methyl]methanamine?
The IUPAC name of 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]methyl]methanamine (CID 31125714) is 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]methyl]methanamine.
What is the SMILES notation for 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]methyl]methanamine?
The canonical SMILES for 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]methyl]methanamine is CSc1ccc2cc(CNC[C@H]3COCCO3)c(OCc3ccccc3F)nc2c1.
What is the InChIKey of 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]methyl]methanamine?
The InChIKey is WQKVPAJUWDHARW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25FN2O3S/c1-30-20-7-6-16-10-18(12-25-13-19-15-27-8-9-28-19)23(26-22(16)11-20)29-14-17-4-2-3-5-21(17)24/h2-7,10-11,19,25H,8-9,12-15H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]methyl]methanamine?
1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]methyl]methanamine has a molecular weight of 428.53 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1,4-dioxan-2-yl]-N-[[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]methyl]methanamine is sourced from PubChem (CID 31125714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).