4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H17FN2O3 — CID 17398554

IUPAC4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1CC(C(=O)Nc2ccc(C)c(F)c2)Oc2ccccc21
InChIInChI=1S/C18H17FN2O3/c1-11-7-8-13(9-14(11)19)20-18(23)17-10-21(12(2)22)15-5-3-4-6-16(15)24-17/h3-9,17H,10H2,1-2H3,(H,20,23)
InChIKeyXBXKBBFWQBNWMT-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.89
Rot. Bonds2

About 4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 17398554) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is 4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID17398554
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1CC(C(=O)Nc2ccc(C)c(F)c2)Oc2ccccc21
InChIInChI=1S/C18H17FN2O3/c1-11-7-8-13(9-14(11)19)20-18(23)17-10-21(12(2)22)15-5-3-4-6-16(15)24-17/h3-9,17H,10H2,1-2H3,(H,20,23)
InChIKeyXBXKBBFWQBNWMT-UHFFFAOYSA-N
XLogP2.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
4-acetyl-N-(3,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43029722
4-acetyl-N-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194453
(2S)-4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991486
(2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41095791
(2S)-4-acetyl-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41323984
(2S)-4-acetyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51640478
4-acetyl-N-(4-carbamoylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 45281354
4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17487053
4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42896036
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8991650
(2R)-4-acetyl-N-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25340998

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 17398554) is 4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1CC(C(=O)Nc2ccc(C)c(F)c2)Oc2ccccc21.
What is the InChIKey of 4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is XBXKBBFWQBNWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-11-7-8-13(9-14(11)19)20-18(23)17-10-21(12(2)22)15-5-3-4-6-16(15)24-17/h3-9,17H,10H2,1-2H3,(H,20,23).
What are the key properties of 4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 328.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 17398554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).