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

C25H27FN2O6 — CID 146503217

IUPAC2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2ncc(F)c(C(O)CC3OCC(NCc4ccc5c(c4)OCCO5)CO3)c2c1
InChIInChI=1S/C25H27FN2O6/c1-30-17-3-4-20-18(9-17)25(19(26)12-28-20)21(29)10-24-33-13-16(14-34-24)27-11-15-2-5-22-23(8-15)32-7-6-31-22/h2-5,8-9,12,16,21,24,27,29H,6-7,10-11,13-14H2,1H3
InChIKeyOWUGLCKBNARAPP-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.11
Rot. Bonds7

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

2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol (PubChem CID 146503217) has the molecular formula C25H27FN2O6 and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol.

Molecular Properties

Compound Name2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
PubChem CID146503217
Molecular FormulaC25H27FN2O6
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2ncc(F)c(C(O)CC3OCC(NCc4ccc5c(c4)OCCO5)CO3)c2c1
InChIInChI=1S/C25H27FN2O6/c1-30-17-3-4-20-18(9-17)25(19(26)12-28-20)21(29)10-24-33-13-16(14-34-24)27-11-15-2-5-22-23(8-15)32-7-6-31-22/h2-5,8-9,12,16,21,24,27,29H,6-7,10-11,13-14H2,1H3
InChIKeyOWUGLCKBNARAPP-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

Ki-23057
CID 9850161
(2S,3R,4S,5S,6R)-2-(3-(2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethyl)-1H-indol-4-yloxy)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 11385553
1-{4-[4-(4-Tert-butyl-phenylamino)phenoxy]-6-methoxyquinolin-7-yloxy}-3-morpholin-4-ylpropan-2-ol
CID 44382047
1-{4-[4-(4-tert-Butyl-phenylamino)-phenoxy]-6-methoxy-quinolin-7-yloxy}-3-piperidin-1-yl-propan-2-ol
CID 44382048
2-[(2-{4-[4-(4-tert-Butyl-phenylamino)-phenoxy]-6-methoxy-quinolin-7-yloxy}-ethyl)-(2-hydroxy-ethyl)-amino]-ethanol
CID 44382531
[1-(2-{4-[4-(4-tert-Butyl-phenylamino)-phenoxy]-6-methoxy-quinolin-7-yloxy}-ethyl)-piperidin-4-yl]-methanol
CID 44382615
(4-Tert-butylphenyl)-{4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yloxy]phenyl}amine
CID 44382806
N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine
CID 145968894
6-[[[2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 145970144
N-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethyl)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine
CID 145986593
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-amine
CID 145988177
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1,3-dioxan-5-amine
CID 146503169

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol?
The IUPAC name of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol (CID 146503217) is 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol.
What is the SMILES notation for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol?
The canonical SMILES for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol is COc1ccc2ncc(F)c(C(O)CC3OCC(NCc4ccc5c(c4)OCCO5)CO3)c2c1.
What is the InChIKey of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol?
The InChIKey is OWUGLCKBNARAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O6/c1-30-17-3-4-20-18(9-17)25(19(26)12-28-20)21(29)10-24-33-13-16(14-34-24)27-11-15-2-5-22-23(8-15)32-7-6-31-22/h2-5,8-9,12,16,21,24,27,29H,6-7,10-11,13-14H2,1H3.
What are the key properties of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol?
2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol has a molecular weight of 470.50 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol is sourced from PubChem (CID 146503217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).