5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid

C15H18N2O4 — CID 43446742

IUPAC5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid
SMILESO=C(O)CCCCc1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C15H18N2O4/c18-15(19)5-2-1-4-14-16-10-8-12-13(9-11(10)17-14)21-7-3-6-20-12/h8-9H,1-7H2,(H,16,17)(H,18,19)
InChIKeyDKVMLRRHBIBPIM-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.52
Rot. Bonds5

About 5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid

5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid (PubChem CID 43446742) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid
PubChem CID43446742
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid
SMILESO=C(O)CCCCc1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C15H18N2O4/c18-15(19)5-2-1-4-14-16-10-8-12-13(9-11(10)17-14)21-7-3-6-20-12/h8-9H,1-7H2,(H,16,17)(H,18,19)
InChIKeyDKVMLRRHBIBPIM-UHFFFAOYSA-N
XLogP2.52
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)propanoic acid
CID 43114624
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanoic acid
CID 6484257
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propanamide
CID 82354702
5-(5,6-dichloro-1H-benzimidazol-2-yl)pentanoic acid
CID 82001351
5-(5,6-difluoro-1H-benzimidazol-2-yl)pentanoic acid
CID 43470849
5-(6-hydroxy-1H-benzimidazol-2-yl)pentanoic acid
CID 81431385
4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoic acid
CID 82001975
5-(6-bromo-1H-benzimidazol-2-yl)pentanoic acid
CID 54920063
1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde
CID 63771989
2-[6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl(methyl)amino]acetic acid
CID 82336736
2-(3-methylbutyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 43349056
N-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine
CID 60834882

Frequently Asked Questions

What is the IUPAC name of 5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid?
The IUPAC name of 5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid (CID 43446742) is 5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid.
What is the SMILES notation for 5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid?
The canonical SMILES for 5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid is O=C(O)CCCCc1nc2cc3c(cc2[nH]1)OCCCO3.
What is the InChIKey of 5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid?
The InChIKey is DKVMLRRHBIBPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-15(19)5-2-1-4-14-16-10-8-12-13(9-11(10)17-14)21-7-3-6-20-12/h8-9H,1-7H2,(H,16,17)(H,18,19).
What are the key properties of 5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid?
5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)pentanoic acid is sourced from PubChem (CID 43446742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).