1-[(3S)-7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine

C26H25FN2O2S — CID 69232563

IUPAC1-[(3S)-7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine
SMILESCc1ccc2c3c(ccc2n1)OC[C@H](CNC[C@H]1CCc2c(sc4cc(F)ccc24)C1)O3
InChIInChI=1S/C26H25FN2O2S/c1-15-2-5-21-22(29-15)8-9-23-26(21)31-18(14-30-23)13-28-12-16-3-6-19-20-7-4-17(27)11-25(20)32-24(19)10-16/h2,4-5,7-9,11,16,18,28H,3,6,10,12-14H2,1H3/t16-,18-/m0/s1
InChIKeyOQXGFKYOSPALBE-WMZOPIPTSA-N
MW448.56 g/mol
LogP5.43
Rot. Bonds4

About 1-[(3S)-7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine

1-[(3S)-7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine (PubChem CID 69232563) has the molecular formula C26H25FN2O2S and a molecular weight of 448.56 g/mol. Its IUPAC name is 1-[(3S)-7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(3S)-7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine
PubChem CID69232563
Molecular FormulaC26H25FN2O2S
Molecular Weight448.56 g/mol
Exact Mass448.16
IUPAC Name1-[(3S)-7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine
SMILESCc1ccc2c3c(ccc2n1)OC[C@H](CNC[C@H]1CCc2c(sc4cc(F)ccc24)C1)O3
InChIInChI=1S/C26H25FN2O2S/c1-15-2-5-21-22(29-15)8-9-23-26(21)31-18(14-30-23)13-28-12-16-3-6-19-20-7-4-17(27)11-25(20)32-24(19)10-16/h2,4-5,7-9,11,16,18,28H,3,6,10,12-14H2,1H3/t16-,18-/m0/s1
InChIKeyOQXGFKYOSPALBE-WMZOPIPTSA-N
XLogP5.43
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine?
The IUPAC name of 1-[(3S)-7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine (CID 69232563) is 1-[(3S)-7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine.
What is the SMILES notation for 1-[(3S)-7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine?
The canonical SMILES for 1-[(3S)-7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine is Cc1ccc2c3c(ccc2n1)OC[C@H](CNC[C@H]1CCc2c(sc4cc(F)ccc24)C1)O3.
What is the InChIKey of 1-[(3S)-7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine?
The InChIKey is OQXGFKYOSPALBE-WMZOPIPTSA-N. The full InChI is InChI=1S/C26H25FN2O2S/c1-15-2-5-21-22(29-15)8-9-23-26(21)31-18(14-30-23)13-28-12-16-3-6-19-20-7-4-17(27)11-25(20)32-24(19)10-16/h2,4-5,7-9,11,16,18,28H,3,6,10,12-14H2,1H3/t16-,18-/m0/s1.
What are the key properties of 1-[(3S)-7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine?
1-[(3S)-7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine has a molecular weight of 448.56 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-7-fluoro-1,2,3,4-tetrahydrodibenzothiophen-3-yl]-N-[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl]methanamine is sourced from PubChem (CID 69232563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).