ethyl 7-[(2,5-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate

C19H16F2N2O5 — CID 91938307

IUPACethyl 7-[(2,5-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2cc(NC(=O)c3cc(F)ccc3F)ccc2NC1=O
InChIInChI=1S/C19H16F2N2O5/c1-3-27-18(26)19(2)17(25)23-14-7-5-11(9-15(14)28-19)22-16(24)12-8-10(20)4-6-13(12)21/h4-9H,3H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyHMWZBMPSBVUEPI-UHFFFAOYSA-N
MW390.34 g/mol
LogP2.87
Rot. Bonds4

About ethyl 7-[(2,5-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate

ethyl 7-[(2,5-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (PubChem CID 91938307) has the molecular formula C19H16F2N2O5 and a molecular weight of 390.34 g/mol. Its IUPAC name is ethyl 7-[(2,5-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(2,5-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
PubChem CID91938307
Molecular FormulaC19H16F2N2O5
Molecular Weight390.34 g/mol
Exact Mass390.10
IUPAC Nameethyl 7-[(2,5-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2cc(NC(=O)c3cc(F)ccc3F)ccc2NC1=O
InChIInChI=1S/C19H16F2N2O5/c1-3-27-18(26)19(2)17(25)23-14-7-5-11(9-15(14)28-19)22-16(24)12-8-10(20)4-6-13(12)21/h4-9H,3H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyHMWZBMPSBVUEPI-UHFFFAOYSA-N
XLogP2.87
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-7-[(2,3-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 97457841
ethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 97457860
ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 43811078
ethyl 2-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 91938286
ethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 97458335
ethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 91938313
N-(3-bromo-4-fluorophenyl)-2,5-difluorobenzamide
CID 115661483
2,5-difluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64793823
2-fluoro-N-(4-fluorophenyl)-5-methylbenzamide
CID 62509352
N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769466
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide
CID 30501354
2,5-difluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24573056

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2,5-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 7-[(2,5-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (CID 91938307) is ethyl 7-[(2,5-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 7-[(2,5-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 7-[(2,5-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1(C)Oc2cc(NC(=O)c3cc(F)ccc3F)ccc2NC1=O.
What is the InChIKey of ethyl 7-[(2,5-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The InChIKey is HMWZBMPSBVUEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O5/c1-3-27-18(26)19(2)17(25)23-14-7-5-11(9-15(14)28-19)22-16(24)12-8-10(20)4-6-13(12)21/h4-9H,3H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 7-[(2,5-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
ethyl 7-[(2,5-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate has a molecular weight of 390.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2,5-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 91938307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).