(Z)-3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)hex-2-en-4-yne-1,6-diol

C22H18ClNO2 — CID 88705198

IUPAC(Z)-3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)hex-2-en-4-yne-1,6-diol
SMILESOCC#C/C(=C/CO)C1=CCN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C22H18ClNO2/c23-18-8-9-20-19(16(11-14-26)7-4-13-25)10-12-24-22(21(20)15-18)17-5-2-1-3-6-17/h1-3,5-6,8-11,15,25-26H,12-14H2/b16-11-
InChIKeyBRQHVGJHMFNPBM-WJDWOHSUSA-N
MW363.84 g/mol
LogP3.49
Rot. Bonds3

About (Z)-3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)hex-2-en-4-yne-1,6-diol

(Z)-3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)hex-2-en-4-yne-1,6-diol (PubChem CID 88705198) has the molecular formula C22H18ClNO2 and a molecular weight of 363.84 g/mol. Its IUPAC name is (Z)-3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)hex-2-en-4-yne-1,6-diol.

Molecular Properties

Compound Name(Z)-3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)hex-2-en-4-yne-1,6-diol
PubChem CID88705198
Molecular FormulaC22H18ClNO2
Molecular Weight363.84 g/mol
Exact Mass363.10
IUPAC Name(Z)-3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)hex-2-en-4-yne-1,6-diol
SMILESOCC#C/C(=C/CO)C1=CCN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C22H18ClNO2/c23-18-8-9-20-19(16(11-14-26)7-4-13-25)10-12-24-22(21(20)15-18)17-5-2-1-3-6-17/h1-3,5-6,8-11,15,25-26H,12-14H2/b16-11-
InChIKeyBRQHVGJHMFNPBM-WJDWOHSUSA-N
XLogP3.49
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-5-(3-chlorophenyl)-1-phenyl-3H-2-benzazepine
CID 71336764
2,4-dichloro-1-phenylbenzene;methane;dihydrochloride
CID 175257985
2-(8-chloro-6-phenyl-4H-pyrazolo[5,4-d][2]benzazepin-3-yl)acetamide
CID 13120754
1-(4-chloro-2-phenylphenyl)naphthalene
CID 163255490
7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 50852055
9-chloro-7-phenyl-2,5-dihydropyrimido[4,5-d][2]benzazepin-1-one
CID 135759062
4-chloro-2-fluoro-1-phenylbenzene
CID 18364130
7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
CID 76974323
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrochloride
CID 163994713
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
9-chloro-7-phenyl-3-prop-2-enyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
CID 3058326
(7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-yl)methanol
CID 118572805

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)hex-2-en-4-yne-1,6-diol?
The IUPAC name of (Z)-3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)hex-2-en-4-yne-1,6-diol (CID 88705198) is (Z)-3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)hex-2-en-4-yne-1,6-diol.
What is the SMILES notation for (Z)-3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)hex-2-en-4-yne-1,6-diol?
The canonical SMILES for (Z)-3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)hex-2-en-4-yne-1,6-diol is OCC#C/C(=C/CO)C1=CCN=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of (Z)-3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)hex-2-en-4-yne-1,6-diol?
The InChIKey is BRQHVGJHMFNPBM-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H18ClNO2/c23-18-8-9-20-19(16(11-14-26)7-4-13-25)10-12-24-22(21(20)15-18)17-5-2-1-3-6-17/h1-3,5-6,8-11,15,25-26H,12-14H2/b16-11-.
What are the key properties of (Z)-3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)hex-2-en-4-yne-1,6-diol?
(Z)-3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)hex-2-en-4-yne-1,6-diol has a molecular weight of 363.84 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)hex-2-en-4-yne-1,6-diol is sourced from PubChem (CID 88705198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).