2-tert-butyl-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine;ethane

C17H24N2O — CID 158707750

IUPAC2-tert-butyl-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine;ethane
SMILESCC.CC(C)(C)c1cc2n(n1)CCOc1ccccc1-2
InChIInChI=1S/C15H18N2O.C2H6/c1-15(2,3)14-10-12-11-6-4-5-7-13(11)18-9-8-17(12)16-14;1-2/h4-7,10H,8-9H2,1-3H3;1-2H3
InChIKeyIIIGNVMYVKCPRP-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.27
Rot. Bonds

About 2-tert-butyl-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine;ethane

2-tert-butyl-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine;ethane (PubChem CID 158707750) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-tert-butyl-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine;ethane.

Molecular Properties

Compound Name2-tert-butyl-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine;ethane
PubChem CID158707750
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-tert-butyl-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine;ethane
SMILESCC.CC(C)(C)c1cc2n(n1)CCOc1ccccc1-2
InChIInChI=1S/C15H18N2O.C2H6/c1-15(2,3)14-10-12-11-6-4-5-7-13(11)18-9-8-17(12)16-14;1-2/h4-7,10H,8-9H2,1-3H3;1-2H3
InChIKeyIIIGNVMYVKCPRP-UHFFFAOYSA-N
XLogP4.27
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine;ethane?
The IUPAC name of 2-tert-butyl-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine;ethane (CID 158707750) is 2-tert-butyl-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine;ethane.
What is the SMILES notation for 2-tert-butyl-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine;ethane?
The canonical SMILES for 2-tert-butyl-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine;ethane is CC.CC(C)(C)c1cc2n(n1)CCOc1ccccc1-2.
What is the InChIKey of 2-tert-butyl-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine;ethane?
The InChIKey is IIIGNVMYVKCPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O.C2H6/c1-15(2,3)14-10-12-11-6-4-5-7-13(11)18-9-8-17(12)16-14;1-2/h4-7,10H,8-9H2,1-3H3;1-2H3.
What are the key properties of 2-tert-butyl-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine;ethane?
2-tert-butyl-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine;ethane has a molecular weight of 272.39 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine;ethane is sourced from PubChem (CID 158707750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).