ethyl 4-amino-5-(ethenylcarbamoyl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate

C21H15F2N3O5 — CID 89231663

IUPACethyl 4-amino-5-(ethenylcarbamoyl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
SMILESC=CNC(=O)c1cc2c(cc1N)-n1cc(C(=O)OCC)c(=O)c3cc(F)c(F)c(c31)O2
InChIInChI=1S/C21H15F2N3O5/c1-3-25-20(28)9-6-15-14(7-13(9)24)26-8-11(21(29)30-4-2)18(27)10-5-12(22)16(23)19(31-15)17(10)26/h3,5-8H,1,4,24H2,2H3,(H,25,28)
InChIKeyJBVOQBRFYLEUDW-UHFFFAOYSA-N
MW427.36 g/mol
LogP3.01
Rot. Bonds4

About ethyl 4-amino-5-(ethenylcarbamoyl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate

ethyl 4-amino-5-(ethenylcarbamoyl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate (PubChem CID 89231663) has the molecular formula C21H15F2N3O5 and a molecular weight of 427.36 g/mol. Its IUPAC name is ethyl 4-amino-5-(ethenylcarbamoyl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-(ethenylcarbamoyl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
PubChem CID89231663
Molecular FormulaC21H15F2N3O5
Molecular Weight427.36 g/mol
Exact Mass427.10
IUPAC Nameethyl 4-amino-5-(ethenylcarbamoyl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
SMILESC=CNC(=O)c1cc2c(cc1N)-n1cc(C(=O)OCC)c(=O)c3cc(F)c(F)c(c31)O2
InChIInChI=1S/C21H15F2N3O5/c1-3-25-20(28)9-6-15-14(7-13(9)24)26-8-11(21(29)30-4-2)18(27)10-5-12(22)16(23)19(31-15)17(10)26/h3,5-8H,1,4,24H2,2H3,(H,25,28)
InChIKeyJBVOQBRFYLEUDW-UHFFFAOYSA-N
XLogP3.01
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-amino-5-(ethenylcarbamoyl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate with MolForge

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Related Compounds

ethyl 5-acetyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
CID 134346950
ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
CID 11661700
4-chloro-10,11-difluoro-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide;ethyl 4-chloro-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
CID 162178057
14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate
CID 159165421
3-amino-4-hydroxybenzoic acid;15-ethoxycarbonyl-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-4-carboxylic acid;ethyl (Z)-3-(dimethylamino)-2-(2,3,4,5-tetrafluorobenzoyl)prop-2-enoate;methane
CID 158104304
ethyl 4-cyano-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate;ethyl 4-cyano-11-fluoro-14-oxo-10-(4-propan-2-ylpiperazin-1-yl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
CID 160802080
ethyl 14,15,16-trifluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;14,15,16-trifluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylic acid
CID 159129126
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 54054955
N-ethyl-15-fluoro-14-methyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
CID 143264780

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-(ethenylcarbamoyl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate?
The IUPAC name of ethyl 4-amino-5-(ethenylcarbamoyl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate (CID 89231663) is ethyl 4-amino-5-(ethenylcarbamoyl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-(ethenylcarbamoyl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate?
The canonical SMILES for ethyl 4-amino-5-(ethenylcarbamoyl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate is C=CNC(=O)c1cc2c(cc1N)-n1cc(C(=O)OCC)c(=O)c3cc(F)c(F)c(c31)O2.
What is the InChIKey of ethyl 4-amino-5-(ethenylcarbamoyl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate?
The InChIKey is JBVOQBRFYLEUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O5/c1-3-25-20(28)9-6-15-14(7-13(9)24)26-8-11(21(29)30-4-2)18(27)10-5-12(22)16(23)19(31-15)17(10)26/h3,5-8H,1,4,24H2,2H3,(H,25,28).
What are the key properties of ethyl 4-amino-5-(ethenylcarbamoyl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate?
ethyl 4-amino-5-(ethenylcarbamoyl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate has a molecular weight of 427.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-(ethenylcarbamoyl)-10,11-difluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate is sourced from PubChem (CID 89231663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).