9-(chloromethyl)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbaldehyde

C20H22ClNO3 — CID 20529911

IUPAC9-(chloromethyl)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbaldehyde
SMILESCOc1cc2c(c(CCl)c1OC)CCN(C=O)CC2c1ccccc1
InChIInChI=1S/C20H22ClNO3/c1-24-19-10-16-15(17(11-21)20(19)25-2)8-9-22(13-23)12-18(16)14-6-4-3-5-7-14/h3-7,10,13,18H,8-9,11-12H2,1-2H3
InChIKeyIJNPJSZIJXFAAC-UHFFFAOYSA-N
MW359.85 g/mol
LogP3.59
Rot. Bonds5

About 9-(chloromethyl)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbaldehyde

9-(chloromethyl)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbaldehyde (PubChem CID 20529911) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is 9-(chloromethyl)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbaldehyde.

Molecular Properties

Compound Name9-(chloromethyl)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbaldehyde
PubChem CID20529911
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name9-(chloromethyl)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbaldehyde
SMILESCOc1cc2c(c(CCl)c1OC)CCN(C=O)CC2c1ccccc1
InChIInChI=1S/C20H22ClNO3/c1-24-19-10-16-15(17(11-21)20(19)25-2)8-9-22(13-23)12-18(16)14-6-4-3-5-7-14/h3-7,10,13,18H,8-9,11-12H2,1-2H3
InChIKeyIJNPJSZIJXFAAC-UHFFFAOYSA-N
XLogP3.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(chloromethyl)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbaldehyde?
The IUPAC name of 9-(chloromethyl)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbaldehyde (CID 20529911) is 9-(chloromethyl)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbaldehyde.
What is the SMILES notation for 9-(chloromethyl)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbaldehyde?
The canonical SMILES for 9-(chloromethyl)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbaldehyde is COc1cc2c(c(CCl)c1OC)CCN(C=O)CC2c1ccccc1.
What is the InChIKey of 9-(chloromethyl)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbaldehyde?
The InChIKey is IJNPJSZIJXFAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-24-19-10-16-15(17(11-21)20(19)25-2)8-9-22(13-23)12-18(16)14-6-4-3-5-7-14/h3-7,10,13,18H,8-9,11-12H2,1-2H3.
What are the key properties of 9-(chloromethyl)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbaldehyde?
9-(chloromethyl)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbaldehyde has a molecular weight of 359.85 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(chloromethyl)-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbaldehyde is sourced from PubChem (CID 20529911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).