N-(2,5-difluorophenyl)-5-fluoro-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide

C22H13F3N2O2 — CID 14460022

IUPACN-(2,5-difluorophenyl)-5-fluoro-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide
SMILESO=C(Nc1cc(F)ccc1F)C1C(=O)N2c3ccc(F)cc3Cc3cccc1c32
InChIInChI=1S/C22H13F3N2O2/c23-13-5-7-18-12(9-13)8-11-2-1-3-15-19(22(29)27(18)20(11)15)21(28)26-17-10-14(24)4-6-16(17)25/h1-7,9-10,19H,8H2,(H,26,28)
InChIKeyUYDYGHBMEHKGCU-UHFFFAOYSA-N
MW394.35 g/mol
LogP4.41
Rot. Bonds2

About N-(2,5-difluorophenyl)-5-fluoro-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide

N-(2,5-difluorophenyl)-5-fluoro-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide (PubChem CID 14460022) has the molecular formula C22H13F3N2O2 and a molecular weight of 394.35 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-5-fluoro-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-5-fluoro-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide
PubChem CID14460022
Molecular FormulaC22H13F3N2O2
Molecular Weight394.35 g/mol
Exact Mass394.09
IUPAC NameN-(2,5-difluorophenyl)-5-fluoro-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide
SMILESO=C(Nc1cc(F)ccc1F)C1C(=O)N2c3ccc(F)cc3Cc3cccc1c32
InChIInChI=1S/C22H13F3N2O2/c23-13-5-7-18-12(9-13)8-11-2-1-3-15-19(22(29)27(18)20(11)15)21(28)26-17-10-14(24)4-6-16(17)25/h1-7,9-10,19H,8H2,(H,26,28)
InChIKeyUYDYGHBMEHKGCU-UHFFFAOYSA-N
XLogP4.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-5-fluoro-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide?
The IUPAC name of N-(2,5-difluorophenyl)-5-fluoro-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide (CID 14460022) is N-(2,5-difluorophenyl)-5-fluoro-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-5-fluoro-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide?
The canonical SMILES for N-(2,5-difluorophenyl)-5-fluoro-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide is O=C(Nc1cc(F)ccc1F)C1C(=O)N2c3ccc(F)cc3Cc3cccc1c32.
What is the InChIKey of N-(2,5-difluorophenyl)-5-fluoro-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide?
The InChIKey is UYDYGHBMEHKGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N2O2/c23-13-5-7-18-12(9-13)8-11-2-1-3-15-19(22(29)27(18)20(11)15)21(28)26-17-10-14(24)4-6-16(17)25/h1-7,9-10,19H,8H2,(H,26,28).
What are the key properties of N-(2,5-difluorophenyl)-5-fluoro-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide?
N-(2,5-difluorophenyl)-5-fluoro-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide has a molecular weight of 394.35 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-5-fluoro-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide is sourced from PubChem (CID 14460022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).