(1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol

C12H14N2O3 — CID 66264284

IUPAC(1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol
SMILESC[C@H](O)c1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C12H14N2O3/c1-7(15)12-13-8-5-10-11(6-9(8)14-12)17-4-2-3-16-10/h5-7,15H,2-4H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyQTGYDDOVNCHGDY-ZETCQYMHSA-N
MW234.25 g/mol
LogP1.78
Rot. Bonds1

About (1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol

(1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol (PubChem CID 66264284) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol
PubChem CID66264284
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol
SMILESC[C@H](O)c1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C12H14N2O3/c1-7(15)12-13-8-5-10-11(6-9(8)14-12)17-4-2-3-16-10/h5-7,15H,2-4H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyQTGYDDOVNCHGDY-ZETCQYMHSA-N
XLogP1.78
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol?
The IUPAC name of (1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol (CID 66264284) is (1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol.
What is the SMILES notation for (1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol?
The canonical SMILES for (1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol is C[C@H](O)c1nc2cc3c(cc2[nH]1)OCCCO3.
What is the InChIKey of (1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol?
The InChIKey is QTGYDDOVNCHGDY-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7(15)12-13-8-5-10-11(6-9(8)14-12)17-4-2-3-16-10/h5-7,15H,2-4H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol?
(1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol has a molecular weight of 234.25 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol is sourced from PubChem (CID 66264284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).