9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

C20H22ClNO2 — CID 10020353

IUPAC9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
SMILESC=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(C)c2)C1
InChIInChI=1S/C20H22ClNO2/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3
InChIKeyHLNOXCRCYMOMLA-UHFFFAOYSA-N
MW343.85 g/mol
LogP4.24
Rot. Bonds3

About 9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (PubChem CID 10020353) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is 9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol.

Molecular Properties

Compound Name9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
PubChem CID10020353
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
SMILESC=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(C)c2)C1
InChIInChI=1S/C20H22ClNO2/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3
InChIKeyHLNOXCRCYMOMLA-UHFFFAOYSA-N
XLogP4.24
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
The IUPAC name of 9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (CID 10020353) is 9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol.
What is the SMILES notation for 9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
The canonical SMILES for 9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol is C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(C)c2)C1.
What is the InChIKey of 9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
The InChIKey is HLNOXCRCYMOMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3.
What are the key properties of 9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol has a molecular weight of 343.85 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-(3-methylphenyl)-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol is sourced from PubChem (CID 10020353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).