5-tert-butyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C21H25N3O4 — CID 46970633

IUPAC5-tert-butyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC1Oc2ccc(NC(=O)c3noc4c3CC(C(C)(C)C)CC4)cc2NC1=O
InChIInChI=1S/C21H25N3O4/c1-11-19(25)23-15-10-13(6-8-17(15)27-11)22-20(26)18-14-9-12(21(2,3)4)5-7-16(14)28-24-18/h6,8,10-12H,5,7,9H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyCZDOEGVADKBFPY-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.80
Rot. Bonds2

About 5-tert-butyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

5-tert-butyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 46970633) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-tert-butyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID46970633
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name5-tert-butyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC1Oc2ccc(NC(=O)c3noc4c3CC(C(C)(C)C)CC4)cc2NC1=O
InChIInChI=1S/C21H25N3O4/c1-11-19(25)23-15-10-13(6-8-17(15)27-11)22-20(26)18-14-9-12(21(2,3)4)5-7-16(14)28-24-18/h6,8,10-12H,5,7,9H2,1-4H3,(H,22,26)(H,23,25)
InChIKeyCZDOEGVADKBFPY-UHFFFAOYSA-N
XLogP3.80
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 46970633) is 5-tert-butyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC1Oc2ccc(NC(=O)c3noc4c3CC(C(C)(C)C)CC4)cc2NC1=O.
What is the InChIKey of 5-tert-butyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is CZDOEGVADKBFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-11-19(25)23-15-10-13(6-8-17(15)27-11)22-20(26)18-14-9-12(21(2,3)4)5-7-16(14)28-24-18/h6,8,10-12H,5,7,9H2,1-4H3,(H,22,26)(H,23,25).
What are the key properties of 5-tert-butyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-tert-butyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 46970633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).