N-(2,6-difluorophenyl)-15-oxo-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide

C21H12F2N2O2S — CID 14459984

IUPACN-(2,6-difluorophenyl)-15-oxo-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide
SMILESO=C(Nc1c(F)cccc1F)C1C(=O)N2c3ccccc3Sc3cccc1c32
InChIInChI=1S/C21H12F2N2O2S/c22-12-6-4-7-13(23)18(12)24-20(26)17-11-5-3-10-16-19(11)25(21(17)27)14-8-1-2-9-15(14)28-16/h1-10,17H,(H,24,26)
InChIKeyYMBFUBRDERUMNM-UHFFFAOYSA-N
MW394.40 g/mol
LogP4.83
Rot. Bonds2

About N-(2,6-difluorophenyl)-15-oxo-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide

N-(2,6-difluorophenyl)-15-oxo-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide (PubChem CID 14459984) has the molecular formula C21H12F2N2O2S and a molecular weight of 394.40 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-15-oxo-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-15-oxo-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide
PubChem CID14459984
Molecular FormulaC21H12F2N2O2S
Molecular Weight394.40 g/mol
Exact Mass394.06
IUPAC NameN-(2,6-difluorophenyl)-15-oxo-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide
SMILESO=C(Nc1c(F)cccc1F)C1C(=O)N2c3ccccc3Sc3cccc1c32
InChIInChI=1S/C21H12F2N2O2S/c22-12-6-4-7-13(23)18(12)24-20(26)17-11-5-3-10-16-19(11)25(21(17)27)14-8-1-2-9-15(14)28-16/h1-10,17H,(H,24,26)
InChIKeyYMBFUBRDERUMNM-UHFFFAOYSA-N
XLogP4.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,6-difluorophenyl)-15-oxo-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-15-oxo-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide (CID 14459984) is N-(2,6-difluorophenyl)-15-oxo-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-15-oxo-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-15-oxo-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide is O=C(Nc1c(F)cccc1F)C1C(=O)N2c3ccccc3Sc3cccc1c32.
What is the InChIKey of N-(2,6-difluorophenyl)-15-oxo-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide?
The InChIKey is YMBFUBRDERUMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2N2O2S/c22-12-6-4-7-13(23)18(12)24-20(26)17-11-5-3-10-16-19(11)25(21(17)27)14-8-1-2-9-15(14)28-16/h1-10,17H,(H,24,26).
What are the key properties of N-(2,6-difluorophenyl)-15-oxo-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide?
N-(2,6-difluorophenyl)-15-oxo-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-15-oxo-8-thia-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16)-hexaene-14-carboxamide is sourced from PubChem (CID 14459984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).