8-ethyl-7-methyl-5,6-dihydro-4aH-pyrido[2,3-b]azepine

C12H16N2 — CID 139342539

IUPAC8-ethyl-7-methyl-5,6-dihydro-4aH-pyrido[2,3-b]azepine
SMILESCCC1=C(C)CCC2C=CC=NC2=N1
InChIInChI=1S/C12H16N2/c1-3-11-9(2)6-7-10-5-4-8-13-12(10)14-11/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyOPKNNQCVMIZLPL-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.12
Rot. Bonds1

About 8-ethyl-7-methyl-5,6-dihydro-4aH-pyrido[2,3-b]azepine

8-ethyl-7-methyl-5,6-dihydro-4aH-pyrido[2,3-b]azepine (PubChem CID 139342539) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 8-ethyl-7-methyl-5,6-dihydro-4aH-pyrido[2,3-b]azepine.

Molecular Properties

Compound Name8-ethyl-7-methyl-5,6-dihydro-4aH-pyrido[2,3-b]azepine
PubChem CID139342539
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name8-ethyl-7-methyl-5,6-dihydro-4aH-pyrido[2,3-b]azepine
SMILESCCC1=C(C)CCC2C=CC=NC2=N1
InChIInChI=1S/C12H16N2/c1-3-11-9(2)6-7-10-5-4-8-13-12(10)14-11/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyOPKNNQCVMIZLPL-UHFFFAOYSA-N
XLogP3.12
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-7-methyl-5,6-dihydro-4aH-pyrido[2,3-b]azepine?
The IUPAC name of 8-ethyl-7-methyl-5,6-dihydro-4aH-pyrido[2,3-b]azepine (CID 139342539) is 8-ethyl-7-methyl-5,6-dihydro-4aH-pyrido[2,3-b]azepine.
What is the SMILES notation for 8-ethyl-7-methyl-5,6-dihydro-4aH-pyrido[2,3-b]azepine?
The canonical SMILES for 8-ethyl-7-methyl-5,6-dihydro-4aH-pyrido[2,3-b]azepine is CCC1=C(C)CCC2C=CC=NC2=N1.
What is the InChIKey of 8-ethyl-7-methyl-5,6-dihydro-4aH-pyrido[2,3-b]azepine?
The InChIKey is OPKNNQCVMIZLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-11-9(2)6-7-10-5-4-8-13-12(10)14-11/h4-5,8,10H,3,6-7H2,1-2H3.
What are the key properties of 8-ethyl-7-methyl-5,6-dihydro-4aH-pyrido[2,3-b]azepine?
8-ethyl-7-methyl-5,6-dihydro-4aH-pyrido[2,3-b]azepine has a molecular weight of 188.27 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-7-methyl-5,6-dihydro-4aH-pyrido[2,3-b]azepine is sourced from PubChem (CID 139342539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).