1-(3,9-dimethyl-2,3,4,5-tetrahydrochrysen-1-yl)azepine

C26H25N — CID 174637933

IUPAC1-(3,9-dimethyl-2,3,4,5-tetrahydrochrysen-1-yl)azepine
SMILESCc1ccc2c(c1)=c1ccc3c(c1CC=2)CC(C)CC=3N1C=CC=CC=C1
InChIInChI=1S/C26H25N/c1-18-7-8-20-9-10-22-21(24(20)15-18)11-12-23-25(22)16-19(2)17-26(23)27-13-5-3-4-6-14-27/h3-9,11-15,19H,10,16-17H2,1-2H3
InChIKeyNYBFPUQOVDAVLH-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.21
Rot. Bonds1

About 1-(3,9-dimethyl-2,3,4,5-tetrahydrochrysen-1-yl)azepine

1-(3,9-dimethyl-2,3,4,5-tetrahydrochrysen-1-yl)azepine (PubChem CID 174637933) has the molecular formula C26H25N and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(3,9-dimethyl-2,3,4,5-tetrahydrochrysen-1-yl)azepine.

Molecular Properties

Compound Name1-(3,9-dimethyl-2,3,4,5-tetrahydrochrysen-1-yl)azepine
PubChem CID174637933
Molecular FormulaC26H25N
Molecular Weight351.49 g/mol
Exact Mass351.20
IUPAC Name1-(3,9-dimethyl-2,3,4,5-tetrahydrochrysen-1-yl)azepine
SMILESCc1ccc2c(c1)=c1ccc3c(c1CC=2)CC(C)CC=3N1C=CC=CC=C1
InChIInChI=1S/C26H25N/c1-18-7-8-20-9-10-22-21(24(20)15-18)11-12-23-25(22)16-19(2)17-26(23)27-13-5-3-4-6-14-27/h3-9,11-15,19H,10,16-17H2,1-2H3
InChIKeyNYBFPUQOVDAVLH-UHFFFAOYSA-N
XLogP4.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(3,9-dimethyl-2,3,4,5-tetrahydrochrysen-1-yl)azepine 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 1-(3,9-dimethyl-2,3,4,5-tetrahydrochrysen-1-yl)azepine?
The IUPAC name of 1-(3,9-dimethyl-2,3,4,5-tetrahydrochrysen-1-yl)azepine (CID 174637933) is 1-(3,9-dimethyl-2,3,4,5-tetrahydrochrysen-1-yl)azepine.
What is the SMILES notation for 1-(3,9-dimethyl-2,3,4,5-tetrahydrochrysen-1-yl)azepine?
The canonical SMILES for 1-(3,9-dimethyl-2,3,4,5-tetrahydrochrysen-1-yl)azepine is Cc1ccc2c(c1)=c1ccc3c(c1CC=2)CC(C)CC=3N1C=CC=CC=C1.
What is the InChIKey of 1-(3,9-dimethyl-2,3,4,5-tetrahydrochrysen-1-yl)azepine?
The InChIKey is NYBFPUQOVDAVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N/c1-18-7-8-20-9-10-22-21(24(20)15-18)11-12-23-25(22)16-19(2)17-26(23)27-13-5-3-4-6-14-27/h3-9,11-15,19H,10,16-17H2,1-2H3.
What are the key properties of 1-(3,9-dimethyl-2,3,4,5-tetrahydrochrysen-1-yl)azepine?
1-(3,9-dimethyl-2,3,4,5-tetrahydrochrysen-1-yl)azepine has a molecular weight of 351.49 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-dimethyl-2,3,4,5-tetrahydrochrysen-1-yl)azepine is sourced from PubChem (CID 174637933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).