4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one

C18H18FNO4 — CID 126472260

IUPAC4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one
SMILESCOc1cc(CN2C(=O)C(C)Oc3ccc(F)cc32)cc(OC)c1
InChIInChI=1S/C18H18FNO4/c1-11-18(21)20(16-8-13(19)4-5-17(16)24-11)10-12-6-14(22-2)9-15(7-12)23-3/h4-9,11H,10H2,1-3H3
InChIKeyHKFHZJPOGQCCSY-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.16
Rot. Bonds4

About 4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one

4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one (PubChem CID 126472260) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is 4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one
PubChem CID126472260
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one
SMILESCOc1cc(CN2C(=O)C(C)Oc3ccc(F)cc32)cc(OC)c1
InChIInChI=1S/C18H18FNO4/c1-11-18(21)20(16-8-13(19)4-5-17(16)24-11)10-12-6-14(22-2)9-15(7-12)23-3/h4-9,11H,10H2,1-3H3
InChIKeyHKFHZJPOGQCCSY-UHFFFAOYSA-N
XLogP3.16
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-[(4-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431564
6-fluoro-2-methyl-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 126475484
4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one
CID 126475145
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
CID 82142905
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
4-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 79698444
4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 53212276
2-methyl-4-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-1,4-benzoxazin-3-one
CID 126473442
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23411148
methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411196

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one (CID 126472260) is 4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one is COc1cc(CN2C(=O)C(C)Oc3ccc(F)cc32)cc(OC)c1.
What is the InChIKey of 4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is HKFHZJPOGQCCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-11-18(21)20(16-8-13(19)4-5-17(16)24-11)10-12-6-14(22-2)9-15(7-12)23-3/h4-9,11H,10H2,1-3H3.
What are the key properties of 4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one?
4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 331.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 126472260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).