7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde

C13H17NO3 — CID 15496948

IUPAC7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
SMILESCOc1cc2c(cc1OC)CN(C=O)CCC2
InChIInChI=1S/C13H17NO3/c1-16-12-6-10-4-3-5-14(9-15)8-11(10)7-13(12)17-2/h6-7,9H,3-5,8H2,1-2H3
InChIKeyWIHPZWDICAHWLN-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.61
Rot. Bonds3

About 7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde

7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde (PubChem CID 15496948) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde.

Molecular Properties

Compound Name7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
PubChem CID15496948
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
SMILESCOc1cc2c(cc1OC)CN(C=O)CCC2
InChIInChI=1S/C13H17NO3/c1-16-12-6-10-4-3-5-14(9-15)8-11(10)7-13(12)17-2/h6-7,9H,3-5,8H2,1-2H3
InChIKeyWIHPZWDICAHWLN-UHFFFAOYSA-N
XLogP1.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11086211
17,18-dimethoxy-11-methyl-11-azatricyclo[13.4.0.04,9]nonadeca-1(19),4,6,8,15,17-hexaene
CID 46217704
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal
CID 62276756
7-ethoxy-6-ethyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399459
7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
CID 11405173
15,17-dimethoxybicyclo[12.2.2]octadeca-1(16),14,17-triene
CID 15938960
(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl) acetate;6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylideneamino]-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
CID 158008776
6,7-dimethoxy-2-methylsulfinyl-3,4-dihydro-1H-isoquinoline
CID 155395771
7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23462892
6,7-dimethoxy-2-[(E)-2-methylbut-2-enyl]-3,4-dihydro-1H-isoquinoline
CID 783060
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde?
The IUPAC name of 7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde (CID 15496948) is 7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde.
What is the SMILES notation for 7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde?
The canonical SMILES for 7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde is COc1cc2c(cc1OC)CN(C=O)CCC2.
What is the InChIKey of 7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde?
The InChIKey is WIHPZWDICAHWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-16-12-6-10-4-3-5-14(9-15)8-11(10)7-13(12)17-2/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde?
7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde has a molecular weight of 235.28 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde is sourced from PubChem (CID 15496948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).