4a,5,6,7,8,9-hexahydro-2H-pyrido[3,2-c]azepine

C9H14N2 — CID 91003316

IUPAC4a,5,6,7,8,9-hexahydro-2H-pyrido[3,2-c]azepine
SMILESC1=CC2CNCCCC2=NC1
InChIInChI=1S/C9H14N2/c1-3-8-7-10-5-2-4-9(8)11-6-1/h1,3,8,10H,2,4-7H2
InChIKeyRIDONKLHDNSOPB-UHFFFAOYSA-N
MW150.22 g/mol
LogP1.00
Rot. Bonds

About 4a,5,6,7,8,9-hexahydro-2H-pyrido[3,2-c]azepine

4a,5,6,7,8,9-hexahydro-2H-pyrido[3,2-c]azepine (PubChem CID 91003316) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 4a,5,6,7,8,9-hexahydro-2H-pyrido[3,2-c]azepine.

Molecular Properties

Compound Name4a,5,6,7,8,9-hexahydro-2H-pyrido[3,2-c]azepine
PubChem CID91003316
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name4a,5,6,7,8,9-hexahydro-2H-pyrido[3,2-c]azepine
SMILESC1=CC2CNCCCC2=NC1
InChIInChI=1S/C9H14N2/c1-3-8-7-10-5-2-4-9(8)11-6-1/h1,3,8,10H,2,4-7H2
InChIKeyRIDONKLHDNSOPB-UHFFFAOYSA-N
XLogP1.00
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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2,4a,5,6,7,8-Hexahydro-1,6-naphthyridine
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N-[(3R)-azepan-3-yl]-1-cyclohex-2-en-1-ylmethanimine
CID 132246484
(1R)-4-imino-5-methanidyl-N-methylcyclohex-2-en-1-amine
CID 143718907
(3Z)-3-ethylidene-N-methylazepan-4-imine
CID 164534257
dimethyl-[(4S,5S)-5-methyl-4-(propylamino)cyclohex-2-en-1-ylidene]azanium
CID 101878048
(1R)-4-imino-N,5-dimethylcyclohex-2-en-1-amine
CID 143718908

Frequently Asked Questions

What is the IUPAC name of 4a,5,6,7,8,9-hexahydro-2H-pyrido[3,2-c]azepine?
The IUPAC name of 4a,5,6,7,8,9-hexahydro-2H-pyrido[3,2-c]azepine (CID 91003316) is 4a,5,6,7,8,9-hexahydro-2H-pyrido[3,2-c]azepine.
What is the SMILES notation for 4a,5,6,7,8,9-hexahydro-2H-pyrido[3,2-c]azepine?
The canonical SMILES for 4a,5,6,7,8,9-hexahydro-2H-pyrido[3,2-c]azepine is C1=CC2CNCCCC2=NC1.
What is the InChIKey of 4a,5,6,7,8,9-hexahydro-2H-pyrido[3,2-c]azepine?
The InChIKey is RIDONKLHDNSOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-3-8-7-10-5-2-4-9(8)11-6-1/h1,3,8,10H,2,4-7H2.
What are the key properties of 4a,5,6,7,8,9-hexahydro-2H-pyrido[3,2-c]azepine?
4a,5,6,7,8,9-hexahydro-2H-pyrido[3,2-c]azepine has a molecular weight of 150.22 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,6,7,8,9-hexahydro-2H-pyrido[3,2-c]azepine is sourced from PubChem (CID 91003316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).