4-(4-methoxyphenyl)-2H-1-benzazepine-2-carbaldehyde

C18H15NO2 — CID 174257776

IUPAC4-(4-methoxyphenyl)-2H-1-benzazepine-2-carbaldehyde
SMILESCOc1ccc(C2=CC(C=O)N=c3ccccc3=C2)cc1
InChIInChI=1S/C18H15NO2/c1-21-17-8-6-13(7-9-17)15-10-14-4-2-3-5-18(14)19-16(11-15)12-20/h2-12,16H,1H3
InChIKeyLQRMGTHEFHGAGW-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.76
Rot. Bonds3

About 4-(4-methoxyphenyl)-2H-1-benzazepine-2-carbaldehyde

4-(4-methoxyphenyl)-2H-1-benzazepine-2-carbaldehyde (PubChem CID 174257776) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2H-1-benzazepine-2-carbaldehyde.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2H-1-benzazepine-2-carbaldehyde
PubChem CID174257776
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name4-(4-methoxyphenyl)-2H-1-benzazepine-2-carbaldehyde
SMILESCOc1ccc(C2=CC(C=O)N=c3ccccc3=C2)cc1
InChIInChI=1S/C18H15NO2/c1-21-17-8-6-13(7-9-17)15-10-14-4-2-3-5-18(14)19-16(11-15)12-20/h2-12,16H,1H3
InChIKeyLQRMGTHEFHGAGW-UHFFFAOYSA-N
XLogP1.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2H-1-benzazepine-2-carbaldehyde?
The IUPAC name of 4-(4-methoxyphenyl)-2H-1-benzazepine-2-carbaldehyde (CID 174257776) is 4-(4-methoxyphenyl)-2H-1-benzazepine-2-carbaldehyde.
What is the SMILES notation for 4-(4-methoxyphenyl)-2H-1-benzazepine-2-carbaldehyde?
The canonical SMILES for 4-(4-methoxyphenyl)-2H-1-benzazepine-2-carbaldehyde is COc1ccc(C2=CC(C=O)N=c3ccccc3=C2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2H-1-benzazepine-2-carbaldehyde?
The InChIKey is LQRMGTHEFHGAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-21-17-8-6-13(7-9-17)15-10-14-4-2-3-5-18(14)19-16(11-15)12-20/h2-12,16H,1H3.
What are the key properties of 4-(4-methoxyphenyl)-2H-1-benzazepine-2-carbaldehyde?
4-(4-methoxyphenyl)-2H-1-benzazepine-2-carbaldehyde has a molecular weight of 277.32 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2H-1-benzazepine-2-carbaldehyde is sourced from PubChem (CID 174257776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).