3,3-dimethyl-6,7,8,9-tetrahydropyrido[4,3-b]azepine

C11H16N2 — CID 143533127

IUPAC3,3-dimethyl-6,7,8,9-tetrahydropyrido[4,3-b]azepine
SMILESCC1(C)C=CC2=C(CCNC2)N=C1
InChIInChI=1S/C11H16N2/c1-11(2)5-3-9-7-12-6-4-10(9)13-8-11/h3,5,8,12H,4,6-7H2,1-2H3
InChIKeyIPTSQEWNQAXBHM-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.90
Rot. Bonds

About 3,3-dimethyl-6,7,8,9-tetrahydropyrido[4,3-b]azepine

3,3-dimethyl-6,7,8,9-tetrahydropyrido[4,3-b]azepine (PubChem CID 143533127) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3,3-dimethyl-6,7,8,9-tetrahydropyrido[4,3-b]azepine.

Molecular Properties

Compound Name3,3-dimethyl-6,7,8,9-tetrahydropyrido[4,3-b]azepine
PubChem CID143533127
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3,3-dimethyl-6,7,8,9-tetrahydropyrido[4,3-b]azepine
SMILESCC1(C)C=CC2=C(CCNC2)N=C1
InChIInChI=1S/C11H16N2/c1-11(2)5-3-9-7-12-6-4-10(9)13-8-11/h3,5,8,12H,4,6-7H2,1-2H3
InChIKeyIPTSQEWNQAXBHM-UHFFFAOYSA-N
XLogP1.90
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6,7,8,9-tetrahydropyrido[4,3-b]azepine?
The IUPAC name of 3,3-dimethyl-6,7,8,9-tetrahydropyrido[4,3-b]azepine (CID 143533127) is 3,3-dimethyl-6,7,8,9-tetrahydropyrido[4,3-b]azepine.
What is the SMILES notation for 3,3-dimethyl-6,7,8,9-tetrahydropyrido[4,3-b]azepine?
The canonical SMILES for 3,3-dimethyl-6,7,8,9-tetrahydropyrido[4,3-b]azepine is CC1(C)C=CC2=C(CCNC2)N=C1.
What is the InChIKey of 3,3-dimethyl-6,7,8,9-tetrahydropyrido[4,3-b]azepine?
The InChIKey is IPTSQEWNQAXBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-11(2)5-3-9-7-12-6-4-10(9)13-8-11/h3,5,8,12H,4,6-7H2,1-2H3.
What are the key properties of 3,3-dimethyl-6,7,8,9-tetrahydropyrido[4,3-b]azepine?
3,3-dimethyl-6,7,8,9-tetrahydropyrido[4,3-b]azepine has a molecular weight of 176.26 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6,7,8,9-tetrahydropyrido[4,3-b]azepine is sourced from PubChem (CID 143533127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).