3-(2-methylbutan-2-yl)-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine

C18H21NO — CID 134218281

IUPAC3-(2-methylbutan-2-yl)-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine
SMILESCCC(C)(C)c1ccc2c(n1)CCc1ccccc1O2
InChIInChI=1S/C18H21NO/c1-4-18(2,3)17-12-11-16-14(19-17)10-9-13-7-5-6-8-15(13)20-16/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyNZFXSSQYOSZULR-UHFFFAOYSA-N
MW267.37 g/mol
LogP4.66
Rot. Bonds2

About 3-(2-methylbutan-2-yl)-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine

3-(2-methylbutan-2-yl)-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine (PubChem CID 134218281) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-(2-methylbutan-2-yl)-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine.

Molecular Properties

Compound Name3-(2-methylbutan-2-yl)-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine
PubChem CID134218281
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name3-(2-methylbutan-2-yl)-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine
SMILESCCC(C)(C)c1ccc2c(n1)CCc1ccccc1O2
InChIInChI=1S/C18H21NO/c1-4-18(2,3)17-12-11-16-14(19-17)10-9-13-7-5-6-8-15(13)20-16/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyNZFXSSQYOSZULR-UHFFFAOYSA-N
XLogP4.66
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutan-2-yl)-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine?
The IUPAC name of 3-(2-methylbutan-2-yl)-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine (CID 134218281) is 3-(2-methylbutan-2-yl)-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine.
What is the SMILES notation for 3-(2-methylbutan-2-yl)-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine?
The canonical SMILES for 3-(2-methylbutan-2-yl)-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine is CCC(C)(C)c1ccc2c(n1)CCc1ccccc1O2.
What is the InChIKey of 3-(2-methylbutan-2-yl)-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine?
The InChIKey is NZFXSSQYOSZULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-4-18(2,3)17-12-11-16-14(19-17)10-9-13-7-5-6-8-15(13)20-16/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of 3-(2-methylbutan-2-yl)-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine?
3-(2-methylbutan-2-yl)-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine has a molecular weight of 267.37 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutan-2-yl)-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine is sourced from PubChem (CID 134218281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).