2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol

C12H16FNO4 — CID 117395984

IUPAC2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol
SMILESCOc1c(F)cc2c(c1C(O)CN)OCCCO2
InChIInChI=1S/C12H16FNO4/c1-16-11-7(13)5-9-12(10(11)8(15)6-14)18-4-2-3-17-9/h5,8,15H,2-4,6,14H2,1H3
InChIKeyHDJFGQYQIMQUKY-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.99
Rot. Bonds3

About 2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol

2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol (PubChem CID 117395984) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol.

Molecular Properties

Compound Name2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol
PubChem CID117395984
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol
SMILESCOc1c(F)cc2c(c1C(O)CN)OCCCO2
InChIInChI=1S/C12H16FNO4/c1-16-11-7(13)5-9-12(10(11)8(15)6-14)18-4-2-3-17-9/h5,8,15H,2-4,6,14H2,1H3
InChIKeyHDJFGQYQIMQUKY-UHFFFAOYSA-N
XLogP0.99
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol with MolForge

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Launch Full Analysis

Related Compounds

4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117482161
3-amino-3-(6-fluoro-5-methoxy-1,3-benzodioxol-4-yl)propan-1-ol
CID 84703771
3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117354974
2-(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117486400
3-amino-2-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117430640
5-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1H-pyrazol-3-amine
CID 117447594
[1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexyl]methanamine
CID 117476076
1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-2-amine
CID 117391135
2-amino-1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)ethanol
CID 117326513
2-amino-1-(7-fluoro-3,4-dihydro-2H-chromen-8-yl)ethanol
CID 117301278
1-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-2-(methylamino)ethanol
CID 117364300
methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate
CID 117393530

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol?
The IUPAC name of 2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol (CID 117395984) is 2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol.
What is the SMILES notation for 2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol?
The canonical SMILES for 2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol is COc1c(F)cc2c(c1C(O)CN)OCCCO2.
What is the InChIKey of 2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol?
The InChIKey is HDJFGQYQIMQUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-16-11-7(13)5-9-12(10(11)8(15)6-14)18-4-2-3-17-9/h5,8,15H,2-4,6,14H2,1H3.
What are the key properties of 2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol?
2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol has a molecular weight of 257.26 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol is sourced from PubChem (CID 117395984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).