8-ethyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline

C14H19NO2 — CID 110457274

IUPAC8-ethyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
SMILESCCN1CCc2cc3c(cc2C1)OCCCO3
InChIInChI=1S/C14H19NO2/c1-2-15-5-4-11-8-13-14(9-12(11)10-15)17-7-3-6-16-13/h8-9H,2-7,10H2,1H3
InChIKeyXVCFEAWCAADHEI-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.23
Rot. Bonds1

About 8-ethyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline

8-ethyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline (PubChem CID 110457274) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 8-ethyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline.

Molecular Properties

Compound Name8-ethyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
PubChem CID110457274
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name8-ethyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
SMILESCCN1CCc2cc3c(cc2C1)OCCCO3
InChIInChI=1S/C14H19NO2/c1-2-15-5-4-11-8-13-14(9-12(11)10-15)17-7-3-6-16-13/h8-9H,2-7,10H2,1H3
InChIKeyXVCFEAWCAADHEI-UHFFFAOYSA-N
XLogP2.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-ethyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline with MolForge

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Related Compounds

6-ethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 2752336
8-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 110457273
tert-butyl N-[2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)ethyl]carbamate
CID 110457290
7-(3-morpholin-4-ylpropyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
CID 110457267
2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoic acid
CID 82582321
6-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline
CID 58157144
N-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
CID 4893288
methyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate
CID 82582488
2-ethyl-6-nitroso-3,4-dihydro-1H-isoquinoline
CID 87982262
7-cyclopentyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
CID 110457257
N-(5-chloro-2-cyanophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
CID 4897544
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
CID 4970349

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The IUPAC name of 8-ethyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline (CID 110457274) is 8-ethyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline.
What is the SMILES notation for 8-ethyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The canonical SMILES for 8-ethyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline is CCN1CCc2cc3c(cc2C1)OCCCO3.
What is the InChIKey of 8-ethyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The InChIKey is XVCFEAWCAADHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-15-5-4-11-8-13-14(9-12(11)10-15)17-7-3-6-16-13/h8-9H,2-7,10H2,1H3.
What are the key properties of 8-ethyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
8-ethyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline has a molecular weight of 233.31 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline is sourced from PubChem (CID 110457274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).