(2S)-4-acetyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H16F3N3O4 — CID 25402689

IUPAC(2S)-4-acetyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)Oc2ccccc21
InChIInChI=1S/C19H16F3N3O4/c1-10(26)25-9-15(29-14-5-3-2-4-13(14)25)19(28)23-8-16(27)24-12-7-6-11(20)17(21)18(12)22/h2-7,15H,8-9H2,1H3,(H,23,28)(H,24,27)/t15-/m0/s1
InChIKeyBAKZTGYWJGBFPA-HNNXBMFYSA-N
MW407.35 g/mol
LogP1.97
Rot. Bonds4

About (2S)-4-acetyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-acetyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 25402689) has the molecular formula C19H16F3N3O4 and a molecular weight of 407.35 g/mol. Its IUPAC name is (2S)-4-acetyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-acetyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID25402689
Molecular FormulaC19H16F3N3O4
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC Name(2S)-4-acetyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)Oc2ccccc21
InChIInChI=1S/C19H16F3N3O4/c1-10(26)25-9-15(29-14-5-3-2-4-13(14)25)19(28)23-8-16(27)24-12-7-6-11(20)17(21)18(12)22/h2-7,15H,8-9H2,1H3,(H,23,28)(H,24,27)/t15-/m0/s1
InChIKeyBAKZTGYWJGBFPA-HNNXBMFYSA-N
XLogP1.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41095791
4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17398554
4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
(2R)-4-acetyl-N-pentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991388
N-[(4-acetamidophenyl)methyl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18154126
4-acetyl-N-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194453
(2S)-4-acetyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51640478
4-acetyl-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17499891
4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 22107866
4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42896036
(2S)-4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991486
(2S)-4-acetyl-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41323984

Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-acetyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 25402689) is (2S)-4-acetyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-acetyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-acetyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1C[C@@H](C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)Oc2ccccc21.
What is the InChIKey of (2S)-4-acetyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is BAKZTGYWJGBFPA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16F3N3O4/c1-10(26)25-9-15(29-14-5-3-2-4-13(14)25)19(28)23-8-16(27)24-12-7-6-11(20)17(21)18(12)22/h2-7,15H,8-9H2,1H3,(H,23,28)(H,24,27)/t15-/m0/s1.
What are the key properties of (2S)-4-acetyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-acetyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 407.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 25402689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).