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

C13H17NO2 — CID 110457273

IUPAC8-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
SMILESCN1CCc2cc3c(cc2C1)OCCCO3
InChIInChI=1S/C13H17NO2/c1-14-4-3-10-7-12-13(8-11(10)9-14)16-6-2-5-15-12/h7-8H,2-6,9H2,1H3
InChIKeyVQZRKJVORBDKFZ-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.84
Rot. Bonds

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

8-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline (PubChem CID 110457273) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 8-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline.

Molecular Properties

Compound Name8-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
PubChem CID110457273
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name8-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
SMILESCN1CCc2cc3c(cc2C1)OCCCO3
InChIInChI=1S/C13H17NO2/c1-14-4-3-10-7-12-13(8-11(10)9-14)16-6-2-5-15-12/h7-8H,2-6,9H2,1H3
InChIKeyVQZRKJVORBDKFZ-UHFFFAOYSA-N
XLogP1.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-ethyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 110457274
6-methyl-3,5,7,8-tetrahydrodioxolo[3,4-g]isoquinoline
CID 23618500
2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoic acid
CID 82582321
methyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate
CID 82582488
6,7-diethyl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395760
iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
CID 23621205
7-cyclopentyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline
CID 110457257
tert-butyl N-[2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)ethyl]carbamate
CID 110457290
2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxine
CID 794240
6-methyl-2-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-7,8-dihydro-5H-[1,3,2]dioxaborolo[4,5-g]isoquinoline
CID 53342214
8-(2,5-dimethylphenyl)sulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4899746
15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaene
CID 15765609

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The IUPAC name of 8-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline (CID 110457273) is 8-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline.
What is the SMILES notation for 8-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The canonical SMILES for 8-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline is CN1CCc2cc3c(cc2C1)OCCCO3.
What is the InChIKey of 8-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
The InChIKey is VQZRKJVORBDKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-14-4-3-10-7-12-13(8-11(10)9-14)16-6-2-5-15-12/h7-8H,2-6,9H2,1H3.
What are the key properties of 8-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline?
8-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline has a molecular weight of 219.28 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline is sourced from PubChem (CID 110457273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).