2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole

C16H13FN2O2 — CID 43168735

IUPAC2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
SMILESFc1ccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1
InChIInChI=1S/C16H13FN2O2/c17-11-4-2-10(3-5-11)16-18-12-8-14-15(9-13(12)19-16)21-7-1-6-20-14/h2-5,8-9H,1,6-7H2,(H,18,19)
InChIKeyBTOMUGWZMKKQNT-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.53
Rot. Bonds1

About 2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole

2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole (PubChem CID 43168735) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
PubChem CID43168735
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
SMILESFc1ccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1
InChIInChI=1S/C16H13FN2O2/c17-11-4-2-10(3-5-11)16-18-12-8-14-15(9-13(12)19-16)21-7-1-6-20-14/h2-5,8-9H,1,6-7H2,(H,18,19)
InChIKeyBTOMUGWZMKKQNT-UHFFFAOYSA-N
XLogP3.53
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-fluorophenol
CID 137011218
2-pyrimidin-5-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 102922100
5,6-dichloro-2-(4-fluorophenyl)-1H-benzimidazole
CID 4915231
4-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylphenol
CID 136751368
2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 18525449
2-(1H-pyrazol-4-yl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 55180183
2-(2-methyl-4-pyridinyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 106753298
2-(5-bromo-2-fluorophenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 43349104
2-(1-chloroethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 43115281
1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde
CID 63771989
4-methyl-2-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)thiophen-3-amine
CID 114915428
2-(3-bromo-5-methylphenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 115999480

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
The IUPAC name of 2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole (CID 43168735) is 2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole.
What is the SMILES notation for 2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
The canonical SMILES for 2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole is Fc1ccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
The InChIKey is BTOMUGWZMKKQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c17-11-4-2-10(3-5-11)16-18-12-8-14-15(9-13(12)19-16)21-7-1-6-20-14/h2-5,8-9H,1,6-7H2,(H,18,19).
What are the key properties of 2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole?
2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole has a molecular weight of 284.29 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole is sourced from PubChem (CID 43168735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).