8-chloro-7-(methoxymethoxy)-3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4,5-tetrahydro-3-benzazepine

C23H28ClNO2 — CID 19915645

IUPAC8-chloro-7-(methoxymethoxy)-3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOCOc1cc2c(cc1Cl)CCN(C)CC2c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H28ClNO2/c1-25-10-9-19-12-22(24)23(27-15-26-2)13-20(19)21(14-25)18-8-7-16-5-3-4-6-17(16)11-18/h7-8,11-13,21H,3-6,9-10,14-15H2,1-2H3
InChIKeyOJSDEVILYLXVEC-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.82
Rot. Bonds4

About 8-chloro-7-(methoxymethoxy)-3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4,5-tetrahydro-3-benzazepine

8-chloro-7-(methoxymethoxy)-3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 19915645) has the molecular formula C23H28ClNO2 and a molecular weight of 385.94 g/mol. Its IUPAC name is 8-chloro-7-(methoxymethoxy)-3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name8-chloro-7-(methoxymethoxy)-3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID19915645
Molecular FormulaC23H28ClNO2
Molecular Weight385.94 g/mol
Exact Mass385.18
IUPAC Name8-chloro-7-(methoxymethoxy)-3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOCOc1cc2c(cc1Cl)CCN(C)CC2c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H28ClNO2/c1-25-10-9-19-12-22(24)23(27-15-26-2)13-20(19)21(14-25)18-8-7-16-5-3-4-6-17(16)11-18/h7-8,11-13,21H,3-6,9-10,14-15H2,1-2H3
InChIKeyOJSDEVILYLXVEC-UHFFFAOYSA-N
XLogP4.82
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 14547195
5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 12786880
7,8-dimethoxy-5-(4-methoxyphenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 132517866
[9-chloro-5-(2,3-dihydro-1H-inden-5-yl)-3-methyl-8-propanoyloxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate
CID 10173811
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] pentanoate
CID 13050694
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate
CID 13050700
8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 12928531
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-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
CID 58536854
(Z)-but-2-enedioate;7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 20838253

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-(methoxymethoxy)-3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 8-chloro-7-(methoxymethoxy)-3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4,5-tetrahydro-3-benzazepine (CID 19915645) is 8-chloro-7-(methoxymethoxy)-3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 8-chloro-7-(methoxymethoxy)-3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 8-chloro-7-(methoxymethoxy)-3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4,5-tetrahydro-3-benzazepine is COCOc1cc2c(cc1Cl)CCN(C)CC2c1ccc2c(c1)CCCC2.
What is the InChIKey of 8-chloro-7-(methoxymethoxy)-3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is OJSDEVILYLXVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO2/c1-25-10-9-19-12-22(24)23(27-15-26-2)13-20(19)21(14-25)18-8-7-16-5-3-4-6-17(16)11-18/h7-8,11-13,21H,3-6,9-10,14-15H2,1-2H3.
What are the key properties of 8-chloro-7-(methoxymethoxy)-3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4,5-tetrahydro-3-benzazepine?
8-chloro-7-(methoxymethoxy)-3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 385.94 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-(methoxymethoxy)-3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 19915645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).