9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

C20H24N2O2 — CID 22720607

IUPAC9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOc1ccc(-c2ccc3c(c2)CC2CCNCCN32)c(OC)c1
InChIInChI=1S/C20H24N2O2/c1-23-17-4-5-18(20(13-17)24-2)14-3-6-19-15(11-14)12-16-7-8-21-9-10-22(16)19/h3-6,11,13,16,21H,7-10,12H2,1-2H3
InChIKeyBJFHJNKTMUCRMY-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.10
Rot. Bonds3

About 9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720607) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720607
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOc1ccc(-c2ccc3c(c2)CC2CCNCCN32)c(OC)c1
InChIInChI=1S/C20H24N2O2/c1-23-17-4-5-18(20(13-17)24-2)14-3-6-19-15(11-14)12-16-7-8-21-9-10-22(16)19/h3-6,11,13,16,21H,7-10,12H2,1-2H3
InChIKeyBJFHJNKTMUCRMY-UHFFFAOYSA-N
XLogP3.10
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720607) is 9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is COc1ccc(-c2ccc3c(c2)CC2CCNCCN32)c(OC)c1.
What is the InChIKey of 9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is BJFHJNKTMUCRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-23-17-4-5-18(20(13-17)24-2)14-3-6-19-15(11-14)12-16-7-8-21-9-10-22(16)19/h3-6,11,13,16,21H,7-10,12H2,1-2H3.
What are the key properties of 9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 324.42 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).