1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone

C34H33NO2 — CID 174511731

IUPAC1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone
SMILESC1=CC=CNC=C1.CCC1CC(C(=O)c2ccc(OC)cc2)C=c2c1ccc1c2=CCc2ccccc2-1
InChIInChI=1S/C28H26O2.C6H7N/c1-3-18-16-21(28(29)20-8-11-22(30-2)12-9-20)17-27-24(18)14-15-25-23-7-5-4-6-19(23)10-13-26(25)27;1-2-4-6-7-5-3-1/h4-9,11-15,17-18,21H,3,10,16H2,1-2H3;1-7H
InChIKeyOCPIXDKEGXFBOU-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.05
Rot. Bonds4

About 1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone

1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone (PubChem CID 174511731) has the molecular formula C34H33NO2 and a molecular weight of 487.64 g/mol. Its IUPAC name is 1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone
PubChem CID174511731
Molecular FormulaC34H33NO2
Molecular Weight487.64 g/mol
Exact Mass487.25
IUPAC Name1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone
SMILESC1=CC=CNC=C1.CCC1CC(C(=O)c2ccc(OC)cc2)C=c2c1ccc1c2=CCc2ccccc2-1
InChIInChI=1S/C28H26O2.C6H7N/c1-3-18-16-21(28(29)20-8-11-22(30-2)12-9-20)17-27-24(18)14-15-25-23-7-5-4-6-19(23)10-13-26(25)27;1-2-4-6-7-5-3-1/h4-9,11-15,17-18,21H,3,10,16H2,1-2H3;1-7H
InChIKeyOCPIXDKEGXFBOU-UHFFFAOYSA-N
XLogP6.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone?
The IUPAC name of 1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone (CID 174511731) is 1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone.
What is the SMILES notation for 1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone?
The canonical SMILES for 1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone is C1=CC=CNC=C1.CCC1CC(C(=O)c2ccc(OC)cc2)C=c2c1ccc1c2=CCc2ccccc2-1.
What is the InChIKey of 1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone?
The InChIKey is OCPIXDKEGXFBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O2.C6H7N/c1-3-18-16-21(28(29)20-8-11-22(30-2)12-9-20)17-27-24(18)14-15-25-23-7-5-4-6-19(23)10-13-26(25)27;1-2-4-6-7-5-3-1/h4-9,11-15,17-18,21H,3,10,16H2,1-2H3;1-7H.
What are the key properties of 1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone?
1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone has a molecular weight of 487.64 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone is sourced from PubChem (CID 174511731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).