6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one

C15H9F2NO3 — CID 43339523

IUPAC6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)c3cc(F)cc(F)c3)cc2N1
InChIInChI=1S/C15H9F2NO3/c16-10-3-9(4-11(17)6-10)15(20)8-1-2-13-12(5-8)18-14(19)7-21-13/h1-6H,7H2,(H,18,19)
InChIKeyKLLVPEVRGRXFHP-UHFFFAOYSA-N
MW289.24 g/mol
LogP2.53
Rot. Bonds2

About 6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one

6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one (PubChem CID 43339523) has the molecular formula C15H9F2NO3 and a molecular weight of 289.24 g/mol. Its IUPAC name is 6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one
PubChem CID43339523
Molecular FormulaC15H9F2NO3
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)c3cc(F)cc(F)c3)cc2N1
InChIInChI=1S/C15H9F2NO3/c16-10-3-9(4-11(17)6-10)15(20)8-1-2-13-12(5-8)18-14(19)7-21-13/h1-6H,7H2,(H,18,19)
InChIKeyKLLVPEVRGRXFHP-UHFFFAOYSA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-methylbenzoyl)-4H-1,4-benzoxazin-3-one
CID 43161468
6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 107998237
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(5-bromothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 114021023
6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339539
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
N-[(4-fluorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53013560
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
6-(2-methylfuran-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463267
6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one
CID 107949715
6-[4-[(3,5-difluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 138709360
5-(3,5-difluorobenzoyl)-1,3-dihydroindol-2-one
CID 43338600

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one (CID 43339523) is 6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)c3cc(F)cc(F)c3)cc2N1.
What is the InChIKey of 6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is KLLVPEVRGRXFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO3/c16-10-3-9(4-11(17)6-10)15(20)8-1-2-13-12(5-8)18-14(19)7-21-13/h1-6H,7H2,(H,18,19).
What are the key properties of 6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one?
6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 289.24 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43339523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).