(1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol

C25H27FN2O6 — CID 164626621

IUPAC(1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2ncc(F)c(C[C@H](O)C3OCC(NCc4ccc5c(c4)OCCO5)CO3)c2c1
InChIInChI=1S/C25H27FN2O6/c1-30-17-3-4-21-19(9-17)18(20(26)12-28-21)10-22(29)25-33-13-16(14-34-25)27-11-15-2-5-23-24(8-15)32-7-6-31-23/h2-5,8-9,12,16,22,25,27,29H,6-7,10-11,13-14H2,1H3/t16?,22-,25?/m0/s1
InChIKeyLQLWJUMWEYKNBM-DWLSMQEQSA-N
MW470.50 g/mol
LogP2.59
Rot. Bonds7

About (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol

(1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol (PubChem CID 164626621) has the molecular formula C25H27FN2O6 and a molecular weight of 470.50 g/mol. Its IUPAC name is (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
PubChem CID164626621
Molecular FormulaC25H27FN2O6
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name(1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2ncc(F)c(C[C@H](O)C3OCC(NCc4ccc5c(c4)OCCO5)CO3)c2c1
InChIInChI=1S/C25H27FN2O6/c1-30-17-3-4-21-19(9-17)18(20(26)12-28-21)10-22(29)25-33-13-16(14-34-25)27-11-15-2-5-23-24(8-15)32-7-6-31-23/h2-5,8-9,12,16,22,25,27,29H,6-7,10-11,13-14H2,1H3/t16?,22-,25?/m0/s1
InChIKeyLQLWJUMWEYKNBM-DWLSMQEQSA-N
XLogP2.59
TPSA91.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol with MolForge

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Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(E)-2-(6-methoxyquinolin-4-yl)ethenyl]-1,3-dioxan-5-amine
CID 146503168
(1S)-1-[5-([1,3]dioxolo[4,5-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
CID 164628477
(1S)-2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 146550035
(3R,6S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-[(3-methoxyquinolin-5-yl)oxymethyl]oxan-3-amine
CID 11597283
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-1-(3-methoxyquinolin-5-yl)ethanol
CID 59626858
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile;hydrochloride
CID 44529095
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,2,6-trimethylazepan-1-ium-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile
CID 123983126
2-[3-(1,3-benzodioxol-5-ylmethylamino)-8-azabicyclo[3.2.1]octan-8-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 21104573
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,6-dimethylazepan-1-yl]ethyl]-6-methoxyquinoline-3-carbonitrile
CID 154954647
N-[(4-fluorophenyl)methyl]-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine
CID 146503197
(1S)-1-[5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethanol
CID 177226946
2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]morpholin-4-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 21104563

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol?
The IUPAC name of (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol (CID 164626621) is (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol.
What is the SMILES notation for (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol?
The canonical SMILES for (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol is COc1ccc2ncc(F)c(C[C@H](O)C3OCC(NCc4ccc5c(c4)OCCO5)CO3)c2c1.
What is the InChIKey of (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol?
The InChIKey is LQLWJUMWEYKNBM-DWLSMQEQSA-N. The full InChI is InChI=1S/C25H27FN2O6/c1-30-17-3-4-21-19(9-17)18(20(26)12-28-21)10-22(29)25-33-13-16(14-34-25)27-11-15-2-5-23-24(8-15)32-7-6-31-23/h2-5,8-9,12,16,22,25,27,29H,6-7,10-11,13-14H2,1H3/t16?,22-,25?/m0/s1.
What are the key properties of (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol?
(1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol has a molecular weight of 470.50 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-2-(3-fluoro-6-methoxyquinolin-4-yl)ethanol is sourced from PubChem (CID 164626621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).