4-tert-butylpyrido[4,3-h][1,3]benzoxazin-2-one;ethane

C17H20N2O2 — CID 142227335

IUPAC4-tert-butylpyrido[4,3-h][1,3]benzoxazin-2-one;ethane
SMILESCC.CC(C)(C)c1nc(=O)oc2c1ccc1ccncc12
InChIInChI=1S/C15H14N2O2.C2H6/c1-15(2,3)13-10-5-4-9-6-7-16-8-11(9)12(10)19-14(18)17-13;1-2/h4-8H,1-3H3;1-2H3
InChIKeyKKFSJKVGXBHNIP-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.06
Rot. Bonds

About 4-tert-butylpyrido[4,3-h][1,3]benzoxazin-2-one;ethane

4-tert-butylpyrido[4,3-h][1,3]benzoxazin-2-one;ethane (PubChem CID 142227335) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-tert-butylpyrido[4,3-h][1,3]benzoxazin-2-one;ethane.

Molecular Properties

Compound Name4-tert-butylpyrido[4,3-h][1,3]benzoxazin-2-one;ethane
PubChem CID142227335
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name4-tert-butylpyrido[4,3-h][1,3]benzoxazin-2-one;ethane
SMILESCC.CC(C)(C)c1nc(=O)oc2c1ccc1ccncc12
InChIInChI=1S/C15H14N2O2.C2H6/c1-15(2,3)13-10-5-4-9-6-7-16-8-11(9)12(10)19-14(18)17-13;1-2/h4-8H,1-3H3;1-2H3
InChIKeyKKFSJKVGXBHNIP-UHFFFAOYSA-N
XLogP4.06
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylpyrido[4,3-h][1,3]benzoxazin-2-one;ethane?
The IUPAC name of 4-tert-butylpyrido[4,3-h][1,3]benzoxazin-2-one;ethane (CID 142227335) is 4-tert-butylpyrido[4,3-h][1,3]benzoxazin-2-one;ethane.
What is the SMILES notation for 4-tert-butylpyrido[4,3-h][1,3]benzoxazin-2-one;ethane?
The canonical SMILES for 4-tert-butylpyrido[4,3-h][1,3]benzoxazin-2-one;ethane is CC.CC(C)(C)c1nc(=O)oc2c1ccc1ccncc12.
What is the InChIKey of 4-tert-butylpyrido[4,3-h][1,3]benzoxazin-2-one;ethane?
The InChIKey is KKFSJKVGXBHNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2.C2H6/c1-15(2,3)13-10-5-4-9-6-7-16-8-11(9)12(10)19-14(18)17-13;1-2/h4-8H,1-3H3;1-2H3.
What are the key properties of 4-tert-butylpyrido[4,3-h][1,3]benzoxazin-2-one;ethane?
4-tert-butylpyrido[4,3-h][1,3]benzoxazin-2-one;ethane has a molecular weight of 284.36 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylpyrido[4,3-h][1,3]benzoxazin-2-one;ethane is sourced from PubChem (CID 142227335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).