1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine

C17H18INO — CID 131988987

IUPAC1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCOc1ccc2c(c1)CCCNC2c1ccc(I)cc1
InChIInChI=1S/C17H18INO/c1-20-15-8-9-16-13(11-15)3-2-10-19-17(16)12-4-6-14(18)7-5-12/h4-9,11,17,19H,2-3,10H2,1H3
InChIKeyRFTDVCMRIZYIQU-UHFFFAOYSA-N
MW379.24 g/mol
LogP3.92
Rot. Bonds2

About 1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine

1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 131988987) has the molecular formula C17H18INO and a molecular weight of 379.24 g/mol. Its IUPAC name is 1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID131988987
Molecular FormulaC17H18INO
Molecular Weight379.24 g/mol
Exact Mass379.04
IUPAC Name1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCOc1ccc2c(c1)CCCNC2c1ccc(I)cc1
InChIInChI=1S/C17H18INO/c1-20-15-8-9-16-13(11-15)3-2-10-19-17(16)12-4-6-14(18)7-5-12/h4-9,11,17,19H,2-3,10H2,1H3
InChIKeyRFTDVCMRIZYIQU-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.92
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

1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3998225
7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carbaldehyde
CID 175293128
1-(3-tert-butyl-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3365877
1-(2,3-dihydro-1-benzofuran-5-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 106543799
2-(4-methoxyphenyl)piperidin-3-one;hydrochloride
CID 115044476
6-methoxy-1-(2,3,4-trifluorophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 106543754
6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-ol;hydrochloride
CID 90423697
(1S)-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 7010656
1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)piperazine
CID 54914447
6-methoxy-1-naphthalen-1-yl-1,2,3,4-tetrahydroisoquinoline
CID 4019885
6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile
CID 102340504
1-[(3,5-dimethylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 106777888

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of 1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 131988987) is 1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine is COc1ccc2c(c1)CCCNC2c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is RFTDVCMRIZYIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO/c1-20-15-8-9-16-13(11-15)3-2-10-19-17(16)12-4-6-14(18)7-5-12/h4-9,11,17,19H,2-3,10H2,1H3.
What are the key properties of 1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine?
1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 379.24 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 131988987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).