2,3,4,4a,5,9a-hexahydro-1H-pyrido[2,3-b]azepine

C9H14N2 — CID 91196503

IUPAC2,3,4,4a,5,9a-hexahydro-1H-pyrido[2,3-b]azepine
SMILESC1=CCC2CCCNC2N=C1
InChIInChI=1S/C9H14N2/c1-2-6-10-9-8(4-1)5-3-7-11-9/h1-2,6,8-9,11H,3-5,7H2
InChIKeyKHZNRUBAABARFC-UHFFFAOYSA-N
MW150.23 g/mol
LogP1.34
Rot. Bonds

About 2,3,4,4a,5,9a-hexahydro-1H-pyrido[2,3-b]azepine

2,3,4,4a,5,9a-hexahydro-1H-pyrido[2,3-b]azepine (PubChem CID 91196503) has the molecular formula C9H14N2 and a molecular weight of 150.23 g/mol. Its IUPAC name is 2,3,4,4a,5,9a-hexahydro-1H-pyrido[2,3-b]azepine.

Molecular Properties

Compound Name2,3,4,4a,5,9a-hexahydro-1H-pyrido[2,3-b]azepine
PubChem CID91196503
Molecular FormulaC9H14N2
Molecular Weight150.23 g/mol
Exact Mass150.12
IUPAC Name2,3,4,4a,5,9a-hexahydro-1H-pyrido[2,3-b]azepine
SMILESC1=CCC2CCCNC2N=C1
InChIInChI=1S/C9H14N2/c1-2-6-10-9-8(4-1)5-3-7-11-9/h1-2,6,8-9,11H,3-5,7H2
InChIKeyKHZNRUBAABARFC-UHFFFAOYSA-N
XLogP1.34
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.23
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,9a-hexahydro-1H-pyrido[2,3-b]azepine?
The IUPAC name of 2,3,4,4a,5,9a-hexahydro-1H-pyrido[2,3-b]azepine (CID 91196503) is 2,3,4,4a,5,9a-hexahydro-1H-pyrido[2,3-b]azepine.
What is the SMILES notation for 2,3,4,4a,5,9a-hexahydro-1H-pyrido[2,3-b]azepine?
The canonical SMILES for 2,3,4,4a,5,9a-hexahydro-1H-pyrido[2,3-b]azepine is C1=CCC2CCCNC2N=C1.
What is the InChIKey of 2,3,4,4a,5,9a-hexahydro-1H-pyrido[2,3-b]azepine?
The InChIKey is KHZNRUBAABARFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-2-6-10-9-8(4-1)5-3-7-11-9/h1-2,6,8-9,11H,3-5,7H2.
What are the key properties of 2,3,4,4a,5,9a-hexahydro-1H-pyrido[2,3-b]azepine?
2,3,4,4a,5,9a-hexahydro-1H-pyrido[2,3-b]azepine has a molecular weight of 150.23 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,9a-hexahydro-1H-pyrido[2,3-b]azepine is sourced from PubChem (CID 91196503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).