2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[2,3-d]azepine

C9H16N2 — CID 67031179

IUPAC2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[2,3-d]azepine
SMILESC1=CC2NCCCC2CCN1
InChIInChI=1S/C9H16N2/c1-2-8-3-6-10-7-4-9(8)11-5-1/h4,7-11H,1-3,5-6H2
InChIKeyXFQRAXITTFAWGU-UHFFFAOYSA-N
MW152.24 g/mol
LogP0.86
Rot. Bonds

About 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[2,3-d]azepine

2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[2,3-d]azepine (PubChem CID 67031179) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[2,3-d]azepine.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[2,3-d]azepine
PubChem CID67031179
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[2,3-d]azepine
SMILESC1=CC2NCCCC2CCN1
InChIInChI=1S/C9H16N2/c1-2-8-3-6-10-7-4-9(8)11-5-1/h4,7-11H,1-3,5-6H2
InChIKeyXFQRAXITTFAWGU-UHFFFAOYSA-N
XLogP0.86
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 44631002
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CID 58247526
2,4-Bis(prop-2-enyl)piperidine
CID 66740818
2,3,4,4a,5,6,7,8-octahydro-1H-pyrido[3,4-c]azepine
CID 67071103
2,3-Bis(prop-2-enyl)piperidine
CID 68128767
2-Ethenyl-1,2,3,4,4a,5,8,8a-octahydro-1,8-naphthyridine
CID 68213073
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CID 68318441

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[2,3-d]azepine?
The IUPAC name of 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[2,3-d]azepine (CID 67031179) is 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[2,3-d]azepine.
What is the SMILES notation for 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[2,3-d]azepine?
The canonical SMILES for 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[2,3-d]azepine is C1=CC2NCCCC2CCN1.
What is the InChIKey of 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[2,3-d]azepine?
The InChIKey is XFQRAXITTFAWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-2-8-3-6-10-7-4-9(8)11-5-1/h4,7-11H,1-3,5-6H2.
What are the key properties of 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[2,3-d]azepine?
2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[2,3-d]azepine has a molecular weight of 152.24 g/mol, XLogP of 0.86, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,9a-octahydro-1H-pyrido[2,3-d]azepine is sourced from PubChem (CID 67031179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).