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

C17H19NO — CID 134215019

IUPAC2-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine
SMILESCC(C)(C)c1cnc2c(c1)Oc1ccccc1CC2
InChIInChI=1S/C17H19NO/c1-17(2,3)13-10-16-14(18-11-13)9-8-12-6-4-5-7-15(12)19-16/h4-7,10-11H,8-9H2,1-3H3
InChIKeyIONCLVBOWAUNDV-UHFFFAOYSA-N
MW253.34 g/mol
LogP4.27
Rot. Bonds

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

2-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine (PubChem CID 134215019) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine.

Molecular Properties

Compound Name2-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine
PubChem CID134215019
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name2-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine
SMILESCC(C)(C)c1cnc2c(c1)Oc1ccccc1CC2
InChIInChI=1S/C17H19NO/c1-17(2,3)13-10-16-14(18-11-13)9-8-12-6-4-5-7-15(12)19-16/h4-7,10-11H,8-9H2,1-3H3
InChIKeyIONCLVBOWAUNDV-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 2-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 2-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine?
The IUPAC name of 2-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine (CID 134215019) is 2-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine.
What is the SMILES notation for 2-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine?
The canonical SMILES for 2-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine is CC(C)(C)c1cnc2c(c1)Oc1ccccc1CC2.
What is the InChIKey of 2-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine?
The InChIKey is IONCLVBOWAUNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-17(2,3)13-10-16-14(18-11-13)9-8-12-6-4-5-7-15(12)19-16/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 2-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine?
2-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 2-tert-butyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine is sourced from PubChem (CID 134215019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).