3-(2-phenoxyethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazole

C18H18N2O3 — CID 18525467

IUPAC3-(2-phenoxyethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazole
SMILESc1ccc(OCCn2cnc3cc4c(cc32)OCCCO4)cc1
InChIInChI=1S/C18H18N2O3/c1-2-5-14(6-3-1)21-10-7-20-13-19-15-11-17-18(12-16(15)20)23-9-4-8-22-17/h1-3,5-6,11-13H,4,7-10H2
InChIKeyKPAWQUSCZAVCBG-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.28
Rot. Bonds4

About 3-(2-phenoxyethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazole

3-(2-phenoxyethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazole (PubChem CID 18525467) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-(2-phenoxyethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazole.

Molecular Properties

Compound Name3-(2-phenoxyethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazole
PubChem CID18525467
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-(2-phenoxyethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazole
SMILESc1ccc(OCCn2cnc3cc4c(cc32)OCCCO4)cc1
InChIInChI=1S/C18H18N2O3/c1-2-5-14(6-3-1)21-10-7-20-13-19-15-11-17-18(12-16(15)20)23-9-4-8-22-17/h1-3,5-6,11-13H,4,7-10H2
InChIKeyKPAWQUSCZAVCBG-UHFFFAOYSA-N
XLogP3.28
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenoxyethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazole?
The IUPAC name of 3-(2-phenoxyethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazole (CID 18525467) is 3-(2-phenoxyethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazole.
What is the SMILES notation for 3-(2-phenoxyethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazole?
The canonical SMILES for 3-(2-phenoxyethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazole is c1ccc(OCCn2cnc3cc4c(cc32)OCCCO4)cc1.
What is the InChIKey of 3-(2-phenoxyethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazole?
The InChIKey is KPAWQUSCZAVCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-5-14(6-3-1)21-10-7-20-13-19-15-11-17-18(12-16(15)20)23-9-4-8-22-17/h1-3,5-6,11-13H,4,7-10H2.
What are the key properties of 3-(2-phenoxyethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazole?
3-(2-phenoxyethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazole has a molecular weight of 310.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxyethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazole is sourced from PubChem (CID 18525467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).