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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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).