1-(1,2-dihydropyridin-4-yl)-2,3,6,7-tetrahydroazepine

C11H16N2 — CID 143122841

IUPAC1-(1,2-dihydropyridin-4-yl)-2,3,6,7-tetrahydroazepine
SMILESC1=CCCN(C2=CCNC=C2)CC1
InChIInChI=1S/C11H16N2/c1-2-4-10-13(9-3-1)11-5-7-12-8-6-11/h1-2,5-7,12H,3-4,8-10H2
InChIKeyQEDOFGKFJCABFF-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.64
Rot. Bonds1

About 1-(1,2-dihydropyridin-4-yl)-2,3,6,7-tetrahydroazepine

1-(1,2-dihydropyridin-4-yl)-2,3,6,7-tetrahydroazepine (PubChem CID 143122841) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-(1,2-dihydropyridin-4-yl)-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1-(1,2-dihydropyridin-4-yl)-2,3,6,7-tetrahydroazepine
PubChem CID143122841
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name1-(1,2-dihydropyridin-4-yl)-2,3,6,7-tetrahydroazepine
SMILESC1=CCCN(C2=CCNC=C2)CC1
InChIInChI=1S/C11H16N2/c1-2-4-10-13(9-3-1)11-5-7-12-8-6-11/h1-2,5-7,12H,3-4,8-10H2
InChIKeyQEDOFGKFJCABFF-UHFFFAOYSA-N
XLogP1.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dihydropyridin-4-yl)-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1-(1,2-dihydropyridin-4-yl)-2,3,6,7-tetrahydroazepine (CID 143122841) is 1-(1,2-dihydropyridin-4-yl)-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1-(1,2-dihydropyridin-4-yl)-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1-(1,2-dihydropyridin-4-yl)-2,3,6,7-tetrahydroazepine is C1=CCCN(C2=CCNC=C2)CC1.
What is the InChIKey of 1-(1,2-dihydropyridin-4-yl)-2,3,6,7-tetrahydroazepine?
The InChIKey is QEDOFGKFJCABFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-4-10-13(9-3-1)11-5-7-12-8-6-11/h1-2,5-7,12H,3-4,8-10H2.
What are the key properties of 1-(1,2-dihydropyridin-4-yl)-2,3,6,7-tetrahydroazepine?
1-(1,2-dihydropyridin-4-yl)-2,3,6,7-tetrahydroazepine has a molecular weight of 176.26 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydropyridin-4-yl)-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 143122841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).