4-(5-methoxy-3-pyridinyl)azepane

C12H18N2O — CID 83261496

IUPAC4-(5-methoxy-3-pyridinyl)azepane
SMILESCOc1cncc(C2CCCNCC2)c1
InChIInChI=1S/C12H18N2O/c1-15-12-7-11(8-14-9-12)10-3-2-5-13-6-4-10/h7-10,13H,2-6H2,1H3
InChIKeyMDIVLVKJOPCWBZ-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.95
Rot. Bonds2

About 4-(5-methoxy-3-pyridinyl)azepane

4-(5-methoxy-3-pyridinyl)azepane (PubChem CID 83261496) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 4-(5-methoxy-3-pyridinyl)azepane.

Molecular Properties

Compound Name4-(5-methoxy-3-pyridinyl)azepane
PubChem CID83261496
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name4-(5-methoxy-3-pyridinyl)azepane
SMILESCOc1cncc(C2CCCNCC2)c1
InChIInChI=1S/C12H18N2O/c1-15-12-7-11(8-14-9-12)10-3-2-5-13-6-4-10/h7-10,13H,2-6H2,1H3
InChIKeyMDIVLVKJOPCWBZ-UHFFFAOYSA-N
XLogP1.95
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(4-methoxyphenyl)azepane
CID 95439149
3-methoxy-5-[(2R)-pyrrolidin-2-yl]pyridine
CID 130624742
3-[(2S)-aziridin-2-yl]-5-methoxypyridine
CID 55263273
4-pyridin-3-ylazepane
CID 83262248
3-(4-methyl-1,3-dioxetan-2-yl)-5-piperidin-4-ylpyridine
CID 70903501
4-(4-methoxy-2-methylphenyl)azepane
CID 83261173
3-methyl-5-[(3S)-pyrrolidin-3-yl]pyridine
CID 96736316
2-methoxy-3-methyl-5-piperidin-4-ylpyridine
CID 135144983
4-(4-methoxy-3-propan-2-ylphenyl)azepane
CID 82296013
3-(4-methoxyphenyl)piperidine
CID 12937920
(4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole
CID 143402043
4-(4-cyclohexylphenyl)azepane
CID 82300190

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-3-pyridinyl)azepane?
The IUPAC name of 4-(5-methoxy-3-pyridinyl)azepane (CID 83261496) is 4-(5-methoxy-3-pyridinyl)azepane.
What is the SMILES notation for 4-(5-methoxy-3-pyridinyl)azepane?
The canonical SMILES for 4-(5-methoxy-3-pyridinyl)azepane is COc1cncc(C2CCCNCC2)c1.
What is the InChIKey of 4-(5-methoxy-3-pyridinyl)azepane?
The InChIKey is MDIVLVKJOPCWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-15-12-7-11(8-14-9-12)10-3-2-5-13-6-4-10/h7-10,13H,2-6H2,1H3.
What are the key properties of 4-(5-methoxy-3-pyridinyl)azepane?
4-(5-methoxy-3-pyridinyl)azepane has a molecular weight of 206.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-3-pyridinyl)azepane is sourced from PubChem (CID 83261496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).