8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

C18H19ClINO — CID 14547195

IUPAC8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1Cl)CCN(C)CC2c1ccc(I)cc1
InChIInChI=1S/C18H19ClINO/c1-21-8-7-13-9-17(19)18(22-2)10-15(13)16(11-21)12-3-5-14(20)6-4-12/h3-6,9-10,16H,7-8,11H2,1-2H3
InChIKeyUSGZTFOWXOZPGJ-UHFFFAOYSA-N
MW427.71 g/mol
LogP4.57
Rot. Bonds2

About 8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 14547195) has the molecular formula C18H19ClINO and a molecular weight of 427.71 g/mol. Its IUPAC name is 8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID14547195
Molecular FormulaC18H19ClINO
Molecular Weight427.71 g/mol
Exact Mass427.02
IUPAC Name8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1Cl)CCN(C)CC2c1ccc(I)cc1
InChIInChI=1S/C18H19ClINO/c1-21-8-7-13-9-17(19)18(22-2)10-15(13)16(11-21)12-3-5-14(20)6-4-12/h3-6,9-10,16H,7-8,11H2,1-2H3
InChIKeyUSGZTFOWXOZPGJ-UHFFFAOYSA-N
XLogP4.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.71
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7,8-dimethoxy-5-(4-methoxyphenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 132517866
5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 12786880
8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 12928531
8-chloro-7-(methoxymethoxy)-3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 19915645
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] pentanoate
CID 13050694
(Z)-but-2-enedioate;7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 20838253
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate
CID 13050700
4-(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
CID 68734998
4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline
CID 129389241
(2S,3S,4S,5R,6S)-6-[[(5R)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169446292
4-(7,8-dimethoxy-3,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenol
CID 71031958
(5S)-8-chloro-7-methoxy-3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 67831904

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (CID 14547195) is 8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is COc1cc2c(cc1Cl)CCN(C)CC2c1ccc(I)cc1.
What is the InChIKey of 8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is USGZTFOWXOZPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClINO/c1-21-8-7-13-9-17(19)18(22-2)10-15(13)16(11-21)12-3-5-14(20)6-4-12/h3-6,9-10,16H,7-8,11H2,1-2H3.
What are the key properties of 8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 427.71 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 14547195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).