(2S,4R)-8-chloro-2-ethynyl-9-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol

C13H14ClNO — CID 155815957

IUPAC(2S,4R)-8-chloro-2-ethynyl-9-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
SMILESC#C[C@@H]1C[C@H](O)Cc2ccc(Cl)c(C)c2N1
InChIInChI=1S/C13H14ClNO/c1-3-10-7-11(16)6-9-4-5-12(14)8(2)13(9)15-10/h1,4-5,10-11,15-16H,6-7H2,2H3/t10-,11-/m1/s1
InChIKeyLQVSRDRSHYECOD-GHMZBOCLSA-N
MW235.71 g/mol
LogP2.37
Rot. Bonds

About (2S,4R)-8-chloro-2-ethynyl-9-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol

(2S,4R)-8-chloro-2-ethynyl-9-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (PubChem CID 155815957) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is (2S,4R)-8-chloro-2-ethynyl-9-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol.

Molecular Properties

Compound Name(2S,4R)-8-chloro-2-ethynyl-9-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
PubChem CID155815957
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name(2S,4R)-8-chloro-2-ethynyl-9-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol
SMILESC#C[C@@H]1C[C@H](O)Cc2ccc(Cl)c(C)c2N1
InChIInChI=1S/C13H14ClNO/c1-3-10-7-11(16)6-9-4-5-12(14)8(2)13(9)15-10/h1,4-5,10-11,15-16H,6-7H2,2H3/t10-,11-/m1/s1
InChIKeyLQVSRDRSHYECOD-GHMZBOCLSA-N
XLogP2.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4R)-8-chloro-2-ethynyl-9-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-chloro-7-methyl-2,3-dihydro-1H-indol-2-yl)methanamine
CID 83868562
2-tert-butyl-6-chloro-7-methyl-2,3-dihydro-1H-indole
CID 4575819
6-chloro-2-(3,4-difluorophenyl)-7-methyl-2,3-dihydro-1H-indole
CID 4666905
6-chloro-2-(4-ethylphenyl)-7-methyl-2,3-dihydro-1H-indole
CID 4017058
2-(4-tert-butylphenyl)-6-chloro-7-methyl-2,3-dihydro-1H-indole
CID 3586374
6-chloro-7-methyl-2-thiophen-2-yl-2,3-dihydro-1H-indole
CID 3618708
6-chloro-2-(2-ethoxyphenyl)-7-methyl-2,3-dihydro-1H-indole
CID 4030559
6-chloro-2-(5-chloro-2-methoxyphenyl)-7-methyl-2,3-dihydro-1H-indole
CID 3427840
(6,7-dimethyl-2,3-dihydro-1H-indol-2-yl)methanamine
CID 83860463
(9R,11S)-4-chloro-3-methyl-11-prop-1-en-2-yl-12-oxa-1-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 139060879
7-chloro-8-methyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
CID 84639325
2-(6-chloro-7-methyl-2,3-dihydro-1H-indol-3-yl)propan-1-amine
CID 83868516

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-8-chloro-2-ethynyl-9-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The IUPAC name of (2S,4R)-8-chloro-2-ethynyl-9-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (CID 155815957) is (2S,4R)-8-chloro-2-ethynyl-9-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol.
What is the SMILES notation for (2S,4R)-8-chloro-2-ethynyl-9-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The canonical SMILES for (2S,4R)-8-chloro-2-ethynyl-9-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol is C#C[C@@H]1C[C@H](O)Cc2ccc(Cl)c(C)c2N1.
What is the InChIKey of (2S,4R)-8-chloro-2-ethynyl-9-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
The InChIKey is LQVSRDRSHYECOD-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-3-10-7-11(16)6-9-4-5-12(14)8(2)13(9)15-10/h1,4-5,10-11,15-16H,6-7H2,2H3/t10-,11-/m1/s1.
What are the key properties of (2S,4R)-8-chloro-2-ethynyl-9-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol?
(2S,4R)-8-chloro-2-ethynyl-9-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol has a molecular weight of 235.71 g/mol, XLogP of 2.37, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-8-chloro-2-ethynyl-9-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol is sourced from PubChem (CID 155815957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).