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

C19H16F2N2O5 — CID 97457841

IUPACethyl (2S)-7-[(2,3-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)Oc2cc(NC(=O)c3cccc(F)c3F)ccc2NC1=O
InChIInChI=1S/C19H16F2N2O5/c1-3-27-18(26)19(2)17(25)23-13-8-7-10(9-14(13)28-19)22-16(24)11-5-4-6-12(20)15(11)21/h4-9H,3H2,1-2H3,(H,22,24)(H,23,25)/t19-/m0/s1
InChIKeyYJXXELVEVGGLGH-IBGZPJMESA-N
MW390.34 g/mol
LogP2.87
Rot. Bonds4

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

ethyl (2S)-7-[(2,3-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (PubChem CID 97457841) has the molecular formula C19H16F2N2O5 and a molecular weight of 390.34 g/mol. Its IUPAC name is ethyl (2S)-7-[(2,3-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-7-[(2,3-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
PubChem CID97457841
Molecular FormulaC19H16F2N2O5
Molecular Weight390.34 g/mol
Exact Mass390.10
IUPAC Nameethyl (2S)-7-[(2,3-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)Oc2cc(NC(=O)c3cccc(F)c3F)ccc2NC1=O
InChIInChI=1S/C19H16F2N2O5/c1-3-27-18(26)19(2)17(25)23-13-8-7-10(9-14(13)28-19)22-16(24)11-5-4-6-12(20)15(11)21/h4-9H,3H2,1-2H3,(H,22,24)(H,23,25)/t19-/m0/s1
InChIKeyYJXXELVEVGGLGH-IBGZPJMESA-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 7-[(2,5-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 91938307
ethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 97457860
ethyl 2-methyl-7-[[2-(3-methylphenoxy)acetyl]amino]-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 91938286
ethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 91938313
ethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 97458335
methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 7170820
N-(3,4-difluorophenyl)-2,3-difluorobenzamide
CID 62648495
ethyl N-[3-[(2-fluorobenzoyl)amino]phenyl]carbamate
CID 847946
2,3-difluoro-N-(3-fluoro-5-methylphenyl)benzamide
CID 79055067
ethyl 2,3-difluorobenzoate
CID 2761174
2-fluoro-N-(3-fluoro-4-methylphenyl)-3-methylbenzamide
CID 80718596
N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769466

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-7-[(2,3-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl (2S)-7-[(2,3-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (CID 97457841) is ethyl (2S)-7-[(2,3-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-7-[(2,3-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl (2S)-7-[(2,3-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is CCOC(=O)[C@@]1(C)Oc2cc(NC(=O)c3cccc(F)c3F)ccc2NC1=O.
What is the InChIKey of ethyl (2S)-7-[(2,3-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The InChIKey is YJXXELVEVGGLGH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16F2N2O5/c1-3-27-18(26)19(2)17(25)23-13-8-7-10(9-14(13)28-19)22-16(24)11-5-4-6-12(20)15(11)21/h4-9H,3H2,1-2H3,(H,22,24)(H,23,25)/t19-/m0/s1.
What are the key properties of ethyl (2S)-7-[(2,3-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
ethyl (2S)-7-[(2,3-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 (2S)-7-[(2,3-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 97457841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).