7,8,9-trimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine

C13H19NO3 — CID 609958

IUPAC7,8,9-trimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCOc1cc2c(c(OC)c1OC)CNCCC2
InChIInChI=1S/C13H19NO3/c1-15-11-7-9-5-4-6-14-8-10(9)12(16-2)13(11)17-3/h7,14H,4-6,8H2,1-3H3
InChIKeyIYTHYJMIIFLWGL-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.75
Rot. Bonds3

About 7,8,9-trimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine

7,8,9-trimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 609958) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 7,8,9-trimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name7,8,9-trimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID609958
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name7,8,9-trimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCOc1cc2c(c(OC)c1OC)CNCCC2
InChIInChI=1S/C13H19NO3/c1-15-11-7-9-5-4-6-14-8-10(9)12(16-2)13(11)17-3/h7,14H,4-6,8H2,1-3H3
InChIKeyIYTHYJMIIFLWGL-UHFFFAOYSA-N
XLogP1.75
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol;dihydrate;hydrochloride
CID 76965643
6,7-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 83820244
2,3,4-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ol
CID 24973086
8-methoxy-7-propan-2-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;hydrochloride
CID 82158690
1,2,3,6,7,8-hexamethoxy-9,10-dihydroanthracene
CID 126606780
(4R)-6,7,8-trimethoxy-4-piperidin-1-yl-1,2,3,4-tetrahydroisoquinoline
CID 9170039
2-ethyl-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline
CID 110457114
6-methoxy-8-phenyl-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 153406501
15,17-dimethoxybicyclo[12.2.2]octadeca-1(16),14,17-triene
CID 15938960
6,7-dimethoxy-5,8-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 59526473
7-bromo-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 82279765
ethane;6-methoxy-7-methyl-1,2,3,4-tetrahydroisoquinoline
CID 166464794

Frequently Asked Questions

What is the IUPAC name of 7,8,9-trimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of 7,8,9-trimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 609958) is 7,8,9-trimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 7,8,9-trimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 7,8,9-trimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine is COc1cc2c(c(OC)c1OC)CNCCC2.
What is the InChIKey of 7,8,9-trimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is IYTHYJMIIFLWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-15-11-7-9-5-4-6-14-8-10(9)12(16-2)13(11)17-3/h7,14H,4-6,8H2,1-3H3.
What are the key properties of 7,8,9-trimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
7,8,9-trimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 237.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9-trimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 609958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).