3,9-dimethoxy-6,11-dihydro-5H-benzo[c][1]benzazepine

C16H17NO2 — CID 164627889

IUPAC3,9-dimethoxy-6,11-dihydro-5H-benzo[c][1]benzazepine
SMILESCOc1ccc2c(c1)Cc1ccc(OC)cc1NC2
InChIInChI=1S/C16H17NO2/c1-18-14-6-4-12-10-17-16-9-15(19-2)5-3-11(16)7-13(12)8-14/h3-6,8-9,17H,7,10H2,1-2H3
InChIKeyHHXSBOKXALIJFW-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.22
Rot. Bonds2

About 3,9-dimethoxy-6,11-dihydro-5H-benzo[c][1]benzazepine

3,9-dimethoxy-6,11-dihydro-5H-benzo[c][1]benzazepine (PubChem CID 164627889) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3,9-dimethoxy-6,11-dihydro-5H-benzo[c][1]benzazepine.

Molecular Properties

Compound Name3,9-dimethoxy-6,11-dihydro-5H-benzo[c][1]benzazepine
PubChem CID164627889
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name3,9-dimethoxy-6,11-dihydro-5H-benzo[c][1]benzazepine
SMILESCOc1ccc2c(c1)Cc1ccc(OC)cc1NC2
InChIInChI=1S/C16H17NO2/c1-18-14-6-4-12-10-17-16-9-15(19-2)5-3-11(16)7-13(12)8-14/h3-6,8-9,17H,7,10H2,1-2H3
InChIKeyHHXSBOKXALIJFW-UHFFFAOYSA-N
XLogP3.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethoxy-6,11-dihydro-5H-benzo[c][1]benzazepine?
The IUPAC name of 3,9-dimethoxy-6,11-dihydro-5H-benzo[c][1]benzazepine (CID 164627889) is 3,9-dimethoxy-6,11-dihydro-5H-benzo[c][1]benzazepine.
What is the SMILES notation for 3,9-dimethoxy-6,11-dihydro-5H-benzo[c][1]benzazepine?
The canonical SMILES for 3,9-dimethoxy-6,11-dihydro-5H-benzo[c][1]benzazepine is COc1ccc2c(c1)Cc1ccc(OC)cc1NC2.
What is the InChIKey of 3,9-dimethoxy-6,11-dihydro-5H-benzo[c][1]benzazepine?
The InChIKey is HHXSBOKXALIJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-18-14-6-4-12-10-17-16-9-15(19-2)5-3-11(16)7-13(12)8-14/h3-6,8-9,17H,7,10H2,1-2H3.
What are the key properties of 3,9-dimethoxy-6,11-dihydro-5H-benzo[c][1]benzazepine?
3,9-dimethoxy-6,11-dihydro-5H-benzo[c][1]benzazepine has a molecular weight of 255.32 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethoxy-6,11-dihydro-5H-benzo[c][1]benzazepine is sourced from PubChem (CID 164627889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).