ethane;7-pyridin-4-yl-3H-azepine

C13H16N2 — CID 143157726

IUPACethane;7-pyridin-4-yl-3H-azepine
SMILESC1=CCC=NC(c2ccncc2)=C1.CC
InChIInChI=1S/C11H10N2.C2H6/c1-2-4-11(13-7-3-1)10-5-8-12-9-6-10;1-2/h1-2,4-9H,3H2;1-2H3
InChIKeyUOWGRLYOVUGGSB-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.48
Rot. Bonds1

About ethane;7-pyridin-4-yl-3H-azepine

ethane;7-pyridin-4-yl-3H-azepine (PubChem CID 143157726) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethane;7-pyridin-4-yl-3H-azepine.

Molecular Properties

Compound Nameethane;7-pyridin-4-yl-3H-azepine
PubChem CID143157726
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Nameethane;7-pyridin-4-yl-3H-azepine
SMILESC1=CCC=NC(c2ccncc2)=C1.CC
InChIInChI=1S/C11H10N2.C2H6/c1-2-4-11(13-7-3-1)10-5-8-12-9-6-10;1-2/h1-2,4-9H,3H2;1-2H3
InChIKeyUOWGRLYOVUGGSB-UHFFFAOYSA-N
XLogP3.48
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3,5-dihydroquinoline
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7-(oxepin-2-yl)-3H-azepine
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gold;4-pyridin-4-ylpyridine
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4-(2,4,6-trimethyl-3,5-dipyridin-4-ylphenyl)pyridine
CID 132532788
4-methylpyridine;4-pyridin-4-ylpyridine
CID 118057744
ethane;4-methylpyridine
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4-(2H-pyran-3-yl)pyridine
CID 174591208
N-cyclopenta-1,3-dien-1-yl-1-pyridin-4-ylmethanimine
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ethane;2-methyl-5-pyridin-4-ylpyrimidine
CID 144571989
4-(6-methyl-1,2-dihydropyridin-3-yl)pyridine
CID 131994161
benzene;carbanide;cyclopenta-1,3-diene;ethane;pyridine;bis(yttrium)
CID 158064746

Frequently Asked Questions

What is the IUPAC name of ethane;7-pyridin-4-yl-3H-azepine?
The IUPAC name of ethane;7-pyridin-4-yl-3H-azepine (CID 143157726) is ethane;7-pyridin-4-yl-3H-azepine.
What is the SMILES notation for ethane;7-pyridin-4-yl-3H-azepine?
The canonical SMILES for ethane;7-pyridin-4-yl-3H-azepine is C1=CCC=NC(c2ccncc2)=C1.CC.
What is the InChIKey of ethane;7-pyridin-4-yl-3H-azepine?
The InChIKey is UOWGRLYOVUGGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2.C2H6/c1-2-4-11(13-7-3-1)10-5-8-12-9-6-10;1-2/h1-2,4-9H,3H2;1-2H3.
What are the key properties of ethane;7-pyridin-4-yl-3H-azepine?
ethane;7-pyridin-4-yl-3H-azepine has a molecular weight of 200.28 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-pyridin-4-yl-3H-azepine is sourced from PubChem (CID 143157726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).