4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one

C16H18N2O4 — CID 82063729

IUPAC4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCc1noc(C)c1CN1C(=O)C(C)(C)Oc2cc(O)ccc21
InChIInChI=1S/C16H18N2O4/c1-9-12(10(2)22-17-9)8-18-13-6-5-11(19)7-14(13)21-16(3,4)15(18)20/h5-7,19H,8H2,1-4H3
InChIKeyNEQWSRSHTXFWEC-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.70
Rot. Bonds2

About 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 82063729) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID82063729
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCc1noc(C)c1CN1C(=O)C(C)(C)Oc2cc(O)ccc21
InChIInChI=1S/C16H18N2O4/c1-9-12(10(2)22-17-9)8-18-13-6-5-11(19)7-14(13)21-16(3,4)15(18)20/h5-7,19H,8H2,1-4H3
InChIKeyNEQWSRSHTXFWEC-UHFFFAOYSA-N
XLogP2.70
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-acetyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816433
4-[2-(dimethylamino)ethyl]-6-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82063544
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-oxo-3H-indole-5-carboxylic acid
CID 102711143
7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28815928
4-(2-hydroxyethyl)-7-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82338544
(5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 30471857
(5R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7170829
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidine-2,6-dione
CID 121224616
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxy-2-methylbenzamide
CID 103865338
7-amino-2,2-dimethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28815914
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-ethylsulfonyl-2-methyl-1,4-benzoxazin-3-one
CID 126469419
4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one
CID 89210487

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one (CID 82063729) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one is Cc1noc(C)c1CN1C(=O)C(C)(C)Oc2cc(O)ccc21.
What is the InChIKey of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is NEQWSRSHTXFWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-9-12(10(2)22-17-9)8-18-13-6-5-11(19)7-14(13)21-16(3,4)15(18)20/h5-7,19H,8H2,1-4H3.
What are the key properties of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one?
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 302.33 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82063729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).