2-(6-methyl-3,4,5,6-tetrahydrochrysen-1-yl)-1H-azepine

C25H23N — CID 174601316

IUPAC2-(6-methyl-3,4,5,6-tetrahydrochrysen-1-yl)-1H-azepine
SMILESCC1Cc2c(ccc3c2CCC=C3C2=CC=CC=CN2)-c2ccccc21
InChIInChI=1S/C25H23N/c1-17-16-24-20-10-7-11-23(25-12-3-2-6-15-26-25)21(20)13-14-22(24)19-9-5-4-8-18(17)19/h2-6,8-9,11-15,17,26H,7,10,16H2,1H3
InChIKeyKNAUMIYSHONZIH-UHFFFAOYSA-N
MW337.47 g/mol
LogP5.90
Rot. Bonds1

About 2-(6-methyl-3,4,5,6-tetrahydrochrysen-1-yl)-1H-azepine

2-(6-methyl-3,4,5,6-tetrahydrochrysen-1-yl)-1H-azepine (PubChem CID 174601316) has the molecular formula C25H23N and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-(6-methyl-3,4,5,6-tetrahydrochrysen-1-yl)-1H-azepine.

Molecular Properties

Compound Name2-(6-methyl-3,4,5,6-tetrahydrochrysen-1-yl)-1H-azepine
PubChem CID174601316
Molecular FormulaC25H23N
Molecular Weight337.47 g/mol
Exact Mass337.18
IUPAC Name2-(6-methyl-3,4,5,6-tetrahydrochrysen-1-yl)-1H-azepine
SMILESCC1Cc2c(ccc3c2CCC=C3C2=CC=CC=CN2)-c2ccccc21
InChIInChI=1S/C25H23N/c1-17-16-24-20-10-7-11-23(25-12-3-2-6-15-26-25)21(20)13-14-22(24)19-9-5-4-8-18(17)19/h2-6,8-9,11-15,17,26H,7,10,16H2,1H3
InChIKeyKNAUMIYSHONZIH-UHFFFAOYSA-N
XLogP5.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.47
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-3,4,5,6-tetrahydrochrysen-1-yl)-1H-azepine?
The IUPAC name of 2-(6-methyl-3,4,5,6-tetrahydrochrysen-1-yl)-1H-azepine (CID 174601316) is 2-(6-methyl-3,4,5,6-tetrahydrochrysen-1-yl)-1H-azepine.
What is the SMILES notation for 2-(6-methyl-3,4,5,6-tetrahydrochrysen-1-yl)-1H-azepine?
The canonical SMILES for 2-(6-methyl-3,4,5,6-tetrahydrochrysen-1-yl)-1H-azepine is CC1Cc2c(ccc3c2CCC=C3C2=CC=CC=CN2)-c2ccccc21.
What is the InChIKey of 2-(6-methyl-3,4,5,6-tetrahydrochrysen-1-yl)-1H-azepine?
The InChIKey is KNAUMIYSHONZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N/c1-17-16-24-20-10-7-11-23(25-12-3-2-6-15-26-25)21(20)13-14-22(24)19-9-5-4-8-18(17)19/h2-6,8-9,11-15,17,26H,7,10,16H2,1H3.
What are the key properties of 2-(6-methyl-3,4,5,6-tetrahydrochrysen-1-yl)-1H-azepine?
2-(6-methyl-3,4,5,6-tetrahydrochrysen-1-yl)-1H-azepine has a molecular weight of 337.47 g/mol, XLogP of 5.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-3,4,5,6-tetrahydrochrysen-1-yl)-1H-azepine is sourced from PubChem (CID 174601316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).