N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

C22H22FN3O4 — CID 3222997

IUPACN-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)NC3CC3)cc2N(CC(=O)Nc2cccc(F)c2)C1=O
InChIInChI=1S/C22H22FN3O4/c1-22(2)21(29)26(12-19(27)24-16-5-3-4-14(23)11-16)17-10-13(6-9-18(17)30-22)20(28)25-15-7-8-15/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyFIHMOFMIRYAKPW-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.86
Rot. Bonds5

About N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 3222997) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID3222997
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC NameN-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)NC3CC3)cc2N(CC(=O)Nc2cccc(F)c2)C1=O
InChIInChI=1S/C22H22FN3O4/c1-22(2)21(29)26(12-19(27)24-16-5-3-4-14(23)11-16)17-10-13(6-9-18(17)30-22)20(28)25-15-7-8-15/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyFIHMOFMIRYAKPW-UHFFFAOYSA-N
XLogP2.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222999
N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 1442238
N-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 1442254
N-cyclopropyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide
CID 3223005
N-(2,6-dimethylphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222932
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 28816546
4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222935
N-tert-butyl-4-[2-(3-chloroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222872
N-cyclopentyl-4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 1442235
benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 3222917
4-[2-(2,6-diethylanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 3223055
N-(3-methoxyphenyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222948

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (CID 3222997) is N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is CC1(C)Oc2ccc(C(=O)NC3CC3)cc2N(CC(=O)Nc2cccc(F)c2)C1=O.
What is the InChIKey of N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is FIHMOFMIRYAKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-22(2)21(29)26(12-19(27)24-16-5-3-4-14(23)11-16)17-10-13(6-9-18(17)30-22)20(28)25-15-7-8-15/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3222997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).