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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).