1-(oxepan-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C13H24N2O — CID 102677910

IUPAC1-(oxepan-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC1COCCC(N2CCCC3CNCC32)C1
InChIInChI=1S/C13H24N2O/c1-3-11-9-14-10-13(11)15(6-1)12-4-2-7-16-8-5-12/h11-14H,1-10H2
InChIKeyQBCITFXALVMXPV-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.24
Rot. Bonds1

About 1-(oxepan-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-(oxepan-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102677910) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-(oxepan-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-(oxepan-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102677910
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name1-(oxepan-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC1COCCC(N2CCCC3CNCC32)C1
InChIInChI=1S/C13H24N2O/c1-3-11-9-14-10-13(11)15(6-1)12-4-2-7-16-8-5-12/h11-14H,1-10H2
InChIKeyQBCITFXALVMXPV-UHFFFAOYSA-N
XLogP1.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(oxepan-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-(oxepan-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102677910) is 1-(oxepan-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-(oxepan-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-(oxepan-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is C1COCCC(N2CCCC3CNCC32)C1.
What is the InChIKey of 1-(oxepan-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is QBCITFXALVMXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-3-11-9-14-10-13(11)15(6-1)12-4-2-7-16-8-5-12/h11-14H,1-10H2.
What are the key properties of 1-(oxepan-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-(oxepan-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 224.35 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxepan-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102677910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).