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

C22H22FN3O4 — CID 3222999

IUPACN-cyclopropyl-4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)NC3CC3)cc2N(CC(=O)Nc2ccccc2F)C1=O
InChIInChI=1S/C22H22FN3O4/c1-22(2)21(29)26(12-19(27)25-16-6-4-3-5-15(16)23)17-11-13(7-10-18(17)30-22)20(28)24-14-8-9-14/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyRTTABEDFVIHUMB-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.86
Rot. Bonds5

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

N-cyclopropyl-4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 3222999) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is N-cyclopropyl-4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID3222999
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC NameN-cyclopropyl-4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCC1(C)Oc2ccc(C(=O)NC3CC3)cc2N(CC(=O)Nc2ccccc2F)C1=O
InChIInChI=1S/C22H22FN3O4/c1-22(2)21(29)26(12-19(27)25-16-6-4-3-5-15(16)23)17-11-13(7-10-18(17)30-22)20(28)24-14-8-9-14/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyRTTABEDFVIHUMB-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-(2-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-cyclopentyl-4-[2-(2-methoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 1442254
N-cyclopropyl-4-[2-(3-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222997
N-cyclopentyl-2,2-dimethyl-4-[2-(4-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 1442238
N-cyclopropyl-2,2-dimethyl-3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide
CID 3223005
benzyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 3222952
benzyl 2-[6-(cyclohexylcarbamoyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 3222917
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
N-cyclopentyl-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 4674480
4-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3223093
N-tert-butyl-4-[2-(2-ethoxyanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222891
4-(2-anilino-2-oxoethyl)-N-(2,6-dimethylphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222935
N-(4-chlorophenyl)-2-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 1450926

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-cyclopropyl-4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (CID 3222999) is N-cyclopropyl-4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-cyclopropyl-4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is CC1(C)Oc2ccc(C(=O)NC3CC3)cc2N(CC(=O)Nc2ccccc2F)C1=O.
What is the InChIKey of N-cyclopropyl-4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is RTTABEDFVIHUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-22(2)21(29)26(12-19(27)25-16-6-4-3-5-15(16)23)17-11-13(7-10-18(17)30-22)20(28)24-14-8-9-14/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-cyclopropyl-4-[2-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
N-cyclopropyl-4-[2-(2-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-(2-fluoroanilino)-2-oxoethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3222999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).