8-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine

C17H19NO — CID 134214968

IUPAC8-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine
SMILESCC(C)(C)c1ccc2c(c1)CCc1ncccc1O2
InChIInChI=1S/C17H19NO/c1-17(2,3)13-7-9-15-12(11-13)6-8-14-16(19-15)5-4-10-18-14/h4-5,7,9-11H,6,8H2,1-3H3
InChIKeyQHNWZDCQDBKVFU-UHFFFAOYSA-N
MW253.34 g/mol
LogP4.27
Rot. Bonds

About 8-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine

8-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine (PubChem CID 134214968) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is 8-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine.

Molecular Properties

Compound Name8-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine
PubChem CID134214968
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name8-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine
SMILESCC(C)(C)c1ccc2c(c1)CCc1ncccc1O2
InChIInChI=1S/C17H19NO/c1-17(2,3)13-7-9-15-12(11-13)6-8-14-16(19-15)5-4-10-18-14/h4-5,7,9-11H,6,8H2,1-3H3
InChIKeyQHNWZDCQDBKVFU-UHFFFAOYSA-N
XLogP4.27
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-5-phenyl-pyridine
CID 9840916
3-(4-Methoxy-phenyl)-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 15480238
US10155760, Example 126
CID 118419759
US10155760, Example 45
CID 118419778
US10155760, Example 37
CID 118420200
US10155760, Example 15
CID 118420229
US10155760, Example 49
CID 118420369
US10155760, Example 50
CID 118429668
US10155760, Example 35
CID 118429827
US10155760, Example 48
CID 118429888
Pyridine, 2-(4-ethoxyphenyl)-5-pentyl-
CID 3126242
6-(4-Heptoxyphenyl)-3-pyridinecarbonitrile
CID 3126290

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine?
The IUPAC name of 8-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine (CID 134214968) is 8-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine.
What is the SMILES notation for 8-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine?
The canonical SMILES for 8-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine is CC(C)(C)c1ccc2c(c1)CCc1ncccc1O2.
What is the InChIKey of 8-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine?
The InChIKey is QHNWZDCQDBKVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-17(2,3)13-7-9-15-12(11-13)6-8-14-16(19-15)5-4-10-18-14/h4-5,7,9-11H,6,8H2,1-3H3.
What are the key properties of 8-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine?
8-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine has a molecular weight of 253.34 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine is sourced from PubChem (CID 134214968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).