8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3,4-tetrahydroquinoline

C18H19NO2 — CID 81230536

IUPAC8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3,4-tetrahydroquinoline
SMILESc1cc2c(c(-c3ccc4c(c3)OCCCO4)c1)NCCC2
InChIInChI=1S/C18H19NO2/c1-4-13-5-2-9-19-18(13)15(6-1)14-7-8-16-17(12-14)21-11-3-10-20-16/h1,4,6-8,12,19H,2-3,5,9-11H2
InChIKeyBCBQYGIOMMKUMF-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.87
Rot. Bonds1

About 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3,4-tetrahydroquinoline

8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3,4-tetrahydroquinoline (PubChem CID 81230536) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3,4-tetrahydroquinoline
PubChem CID81230536
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3,4-tetrahydroquinoline
SMILESc1cc2c(c(-c3ccc4c(c3)OCCCO4)c1)NCCC2
InChIInChI=1S/C18H19NO2/c1-4-13-5-2-9-19-18(13)15(6-1)14-7-8-16-17(12-14)21-11-3-10-20-16/h1,4,6-8,12,19H,2-3,5,9-11H2
InChIKeyBCBQYGIOMMKUMF-UHFFFAOYSA-N
XLogP3.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3,4-tetrahydroquinoline (CID 81230536) is 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3,4-tetrahydroquinoline is c1cc2c(c(-c3ccc4c(c3)OCCCO4)c1)NCCC2.
What is the InChIKey of 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is BCBQYGIOMMKUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-4-13-5-2-9-19-18(13)15(6-1)14-7-8-16-17(12-14)21-11-3-10-20-16/h1,4,6-8,12,19H,2-3,5,9-11H2.
What are the key properties of 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3,4-tetrahydroquinoline?
8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 281.36 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 81230536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).