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

C12H16INO — CID 10064386

IUPAC7-iodo-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1cc2c(cc1I)C(C)CNCC2
InChIInChI=1S/C12H16INO/c1-8-7-14-4-3-9-5-12(15-2)11(13)6-10(8)9/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyIIXFGYNBVWNWNL-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.55
Rot. Bonds1

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

7-iodo-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 10064386) has the molecular formula C12H16INO and a molecular weight of 317.17 g/mol. Its IUPAC name is 7-iodo-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-iodo-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID10064386
Molecular FormulaC12H16INO
Molecular Weight317.17 g/mol
Exact Mass317.03
IUPAC Name7-iodo-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCOc1cc2c(cc1I)C(C)CNCC2
InChIInChI=1S/C12H16INO/c1-8-7-14-4-3-9-5-12(15-2)11(13)6-10(8)9/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyIIXFGYNBVWNWNL-UHFFFAOYSA-N
XLogP2.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-Methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]acetamide
CID 11185529
(4-Methoxy-6,7-dihydro-5H-dibenzo[a,c]cyclohepten-6-ylmethyl)-methoxymethyl-amine
CID 10244841
m-Methoxy-N-methylphenethylamine
CID 118500
4-(3-Methoxyphenyl)piperidine hydrochloride
CID 45073801
N-[(6-methoxy-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]butanamide
CID 10019103
N-(3-Methoxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ylmethyl)-butyramide
CID 44341394
8-Bromo-7-methoxy-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 9881885
7-(3-piperidin-1-yl-propoxy)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 9971374
8-Bromo-1-ethyl-7-methoxy-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 9994008
7-Methoxy-1-methyl-8-trifluoromethyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 10015414
4-Methoxy-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 10219872
7-(1-propan-2-ylpiperidin-4-yl)oxy-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 10266140

Frequently Asked Questions

What is the IUPAC name of 7-iodo-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-iodo-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 10064386) is 7-iodo-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-iodo-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-iodo-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is COc1cc2c(cc1I)C(C)CNCC2.
What is the InChIKey of 7-iodo-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is IIXFGYNBVWNWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO/c1-8-7-14-4-3-9-5-12(15-2)11(13)6-10(8)9/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of 7-iodo-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-iodo-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 317.17 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-8-methoxy-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 10064386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).