7-[4-methoxy-2-(2-methoxyethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

C22H28N2O2 — CID 22720188

IUPAC7-[4-methoxy-2-(2-methoxyethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOCCc1cc(OC)ccc1-c1cccc2c1N1CCNCCC1C2
InChIInChI=1S/C22H28N2O2/c1-25-13-9-16-15-19(26-2)6-7-20(16)21-5-3-4-17-14-18-8-10-23-11-12-24(18)22(17)21/h3-7,15,18,23H,8-14H2,1-2H3
InChIKeyPOMIOYHBBIMNSD-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.28
Rot. Bonds5

About 7-[4-methoxy-2-(2-methoxyethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole

7-[4-methoxy-2-(2-methoxyethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720188) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 7-[4-methoxy-2-(2-methoxyethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name7-[4-methoxy-2-(2-methoxyethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720188
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name7-[4-methoxy-2-(2-methoxyethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESCOCCc1cc(OC)ccc1-c1cccc2c1N1CCNCCC1C2
InChIInChI=1S/C22H28N2O2/c1-25-13-9-16-15-19(26-2)6-7-20(16)21-5-3-4-17-14-18-8-10-23-11-12-24(18)22(17)21/h3-7,15,18,23H,8-14H2,1-2H3
InChIKeyPOMIOYHBBIMNSD-UHFFFAOYSA-N
XLogP3.28
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[4-methoxy-2-(2-methoxyethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole with MolForge

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

Launch Full Analysis

Related Compounds

7-(2-methoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720236
7-(5-fluoro-4-methoxy-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720632
9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720607
7-(2,4,6-trichlorophenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720500
7-[(2-fluorophenyl)methyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720805
[2-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)-5-methoxyphenyl]-[9-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-1-yl]methanol
CID 70011168
7-[4-methoxy-2-(methoxymethyl)phenyl]-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720686
1-cyclopropyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 115030830
1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)piperazine
CID 54914447
[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]methanol
CID 22720564
1-[[2-(3-methoxyphenyl)phenyl]methyl]piperazine
CID 91111204
8-(2-methoxy-4-propan-2-ylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720677

Frequently Asked Questions

What is the IUPAC name of 7-[4-methoxy-2-(2-methoxyethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 7-[4-methoxy-2-(2-methoxyethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720188) is 7-[4-methoxy-2-(2-methoxyethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 7-[4-methoxy-2-(2-methoxyethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 7-[4-methoxy-2-(2-methoxyethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is COCCc1cc(OC)ccc1-c1cccc2c1N1CCNCCC1C2.
What is the InChIKey of 7-[4-methoxy-2-(2-methoxyethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is POMIOYHBBIMNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-25-13-9-16-15-19(26-2)6-7-20(16)21-5-3-4-17-14-18-8-10-23-11-12-24(18)22(17)21/h3-7,15,18,23H,8-14H2,1-2H3.
What are the key properties of 7-[4-methoxy-2-(2-methoxyethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole?
7-[4-methoxy-2-(2-methoxyethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 352.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-methoxy-2-(2-methoxyethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).