5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

C17H17IN4O — CID 3082777

IUPAC5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN1CCc2cc(I)c(O)cc2C(c2ccc(N=[N+]=[N-])cc2)C1
InChIInChI=1S/C17H17IN4O/c1-22-7-6-12-8-16(18)17(23)9-14(12)15(10-22)11-2-4-13(5-3-11)20-21-19/h2-5,8-9,15,23H,6-7,10H2,1H3
InChIKeyLMFAFFIRCNUJJO-UHFFFAOYSA-N
MW420.25 g/mol
LogP4.56
Rot. Bonds2

About 5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol

5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 3082777) has the molecular formula C17H17IN4O and a molecular weight of 420.25 g/mol. Its IUPAC name is 5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID3082777
Molecular FormulaC17H17IN4O
Molecular Weight420.25 g/mol
Exact Mass420.04
IUPAC Name5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN1CCc2cc(I)c(O)cc2C(c2ccc(N=[N+]=[N-])cc2)C1
InChIInChI=1S/C17H17IN4O/c1-22-7-6-12-8-16(18)17(23)9-14(12)15(10-22)11-2-4-13(5-3-11)20-21-19/h2-5,8-9,15,23H,6-7,10H2,1H3
InChIKeyLMFAFFIRCNUJJO-UHFFFAOYSA-N
XLogP4.56
TPSA72.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

8-iodo-2,3,4,5-tetrahydro-3-methyl-5-phenyl-1H-3-benzazepine-7-ol
CID 119353
(5R)-2,3,4,5-Tetrahydro-8-iodo-3-methyl-5-phenyl-1H-3-benzazepin-7-ol
CID 44281202
(5S)-5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 44366049
3-[(3R)-1-(4-ethylphenyl)piperidin-3-yl]phenol
CID 44293187
(5R)-5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 44366021
8-Amino-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 118711252
7-Amino-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol
CID 118711253
8-(Diethylamino)-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 118721287
3-[(3S)-1-(4-ethylphenyl)piperidin-3-yl]phenol
CID 44293168
4-[(3S,4R)-4-(4-azidophenyl)hexan-3-yl]phenol
CID 12711810
R(+)-Sch-23390, iodo analog
CID 15926239
4-[4-[2-Fluoroethyl(methyl)amino]-2-methylphenyl]-3-propylphenol
CID 166959330

Frequently Asked Questions

What is the IUPAC name of 5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of 5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 3082777) is 5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for 5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for 5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is CN1CCc2cc(I)c(O)cc2C(c2ccc(N=[N+]=[N-])cc2)C1.
What is the InChIKey of 5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is LMFAFFIRCNUJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN4O/c1-22-7-6-12-8-16(18)17(23)9-14(12)15(10-22)11-2-4-13(5-3-11)20-21-19/h2-5,8-9,15,23H,6-7,10H2,1H3.
What are the key properties of 5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 420.25 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 3082777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).