7-iodo-8-methoxy-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine

C13H18INO — CID 22292799

IUPAC7-iodo-8-methoxy-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1I)C(C)CN(C)CC2
InChIInChI=1S/C13H18INO/c1-9-8-15(2)5-4-10-6-13(16-3)12(14)7-11(9)10/h6-7,9H,4-5,8H2,1-3H3
InChIKeyKXTAUGYNHFAGFL-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.89
Rot. Bonds1

About 7-iodo-8-methoxy-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine

7-iodo-8-methoxy-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 22292799) has the molecular formula C13H18INO and a molecular weight of 331.20 g/mol. Its IUPAC name is 7-iodo-8-methoxy-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-iodo-8-methoxy-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID22292799
Molecular FormulaC13H18INO
Molecular Weight331.20 g/mol
Exact Mass331.04
IUPAC Name7-iodo-8-methoxy-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1I)C(C)CN(C)CC2
InChIInChI=1S/C13H18INO/c1-9-8-15(2)5-4-10-6-13(16-3)12(14)7-11(9)10/h6-7,9H,4-5,8H2,1-3H3
InChIKeyKXTAUGYNHFAGFL-UHFFFAOYSA-N
XLogP2.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-iodo-8-methoxy-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23462892
(5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine
CID 66905761
7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine
CID 10335666
5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 12786880
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
7,8-dimethoxy-5-(4-methoxyphenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 132517866
8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 14547195
8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 12928531
3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine
CID 57437918
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 168846404
6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 59441854

Frequently Asked Questions

What is the IUPAC name of 7-iodo-8-methoxy-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-iodo-8-methoxy-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine (CID 22292799) is 7-iodo-8-methoxy-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-iodo-8-methoxy-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-iodo-8-methoxy-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine is COc1cc2c(cc1I)C(C)CN(C)CC2.
What is the InChIKey of 7-iodo-8-methoxy-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is KXTAUGYNHFAGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO/c1-9-8-15(2)5-4-10-6-13(16-3)12(14)7-11(9)10/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 7-iodo-8-methoxy-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine?
7-iodo-8-methoxy-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 331.20 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-8-methoxy-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 22292799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).