(5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine

C15H22BrNO — CID 66905761

IUPAC(5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCCN1CCc2cc(OC)c(Br)cc2[C@H](C)C1
InChIInChI=1S/C15H22BrNO/c1-4-6-17-7-5-12-8-15(18-3)14(16)9-13(12)11(2)10-17/h8-9,11H,4-7,10H2,1-3H3/t11-/m1/s1
InChIKeyXYDLVEIIQDOYDA-LLVKDONJSA-N
MW312.25 g/mol
LogP3.83
Rot. Bonds3

About (5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine

(5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 66905761) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is (5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name(5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID66905761
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name(5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCCN1CCc2cc(OC)c(Br)cc2[C@H](C)C1
InChIInChI=1S/C15H22BrNO/c1-4-6-17-7-5-12-8-15(18-3)14(16)9-13(12)11(2)10-17/h8-9,11H,4-7,10H2,1-3H3/t11-/m1/s1
InChIKeyXYDLVEIIQDOYDA-LLVKDONJSA-N
XLogP3.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine
CID 10335666
(7-bromo-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanol
CID 91457483
7-iodo-8-methoxy-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepine
CID 22292799
1-[7-bromo-5-(hydroxymethyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 22292783
8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 12928531
6-bromo-7-methoxy-2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 10042357
N-(2,4-dibromo-5-methoxyphenyl)-1-propylpiperidin-4-amine
CID 103411071
9,10-dimethoxy-2-octyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride
CID 46212027
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
7-bromo-5-cyclopropyl-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 10402279
7-bromo-2-[2-[tert-butyl(3,3-dimethylpentyl)amino]-2-oxoethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 123773478

Frequently Asked Questions

What is the IUPAC name of (5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of (5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine (CID 66905761) is (5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for (5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for (5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine is CCCN1CCc2cc(OC)c(Br)cc2[C@H](C)C1.
What is the InChIKey of (5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is XYDLVEIIQDOYDA-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-4-6-17-7-5-12-8-15(18-3)14(16)9-13(12)11(2)10-17/h8-9,11H,4-7,10H2,1-3H3/t11-/m1/s1.
What are the key properties of (5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine?
(5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 312.25 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-bromo-8-methoxy-5-methyl-3-propyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 66905761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).