N-(2,5-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 14459985

IUPACN-(2,5-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(Nc1cc(F)ccc1F)C1C(=O)N2c3ccccc3Sc3cccc1c32
InChIInChI=1S/C21H12F2N2O2S/c22-11-8-9-13(23)14(10-11)24-20(26)18-12-4-3-7-17-19(12)25(21(18)27)15-5-1-2-6-16(15)28-17/h1-10,18H,(H,24,26)
InChIKeyNFZJDVXEIPIQQA-UHFFFAOYSA-N
MW394.40 g/mol
LogP4.83
Rot. Bonds2

About N-(2,5-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-(2,5-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 14459985) has the molecular formula C21H12F2N2O2S and a molecular weight of 394.40 g/mol. Its IUPAC name is N-(2,5-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-(2,5-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 CID14459985
Molecular FormulaC21H12F2N2O2S
Molecular Weight394.40 g/mol
Exact Mass394.06
IUPAC NameN-(2,5-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(Nc1cc(F)ccc1F)C1C(=O)N2c3ccccc3Sc3cccc1c32
InChIInChI=1S/C21H12F2N2O2S/c22-11-8-9-13(23)14(10-11)24-20(26)18-12-4-3-7-17-19(12)25(21(18)27)15-5-1-2-6-16(15)28-17/h1-10,18H,(H,24,26)
InChIKeyNFZJDVXEIPIQQA-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'}

Analyze N-(2,5-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 with MolForge

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Related Compounds

1,2-Dihydro-N-(2,4-difluorophenyl)-1-oxopyrrolo[3,2,1-kl]phenothiazine-2-carboxamide
CID 14459975
1-Oxo-1,2-dihydro-6-thia-10b-aza-aceanthrylene-2-carboxylic acid phenylamide
CID 14459979
N-(4-fluorophenyl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-14-carboxamide
CID 14459992
N-(2,4-difluorophenyl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-14-carboxamide
CID 14459993
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
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
N-(2,6-difluorophenyl)-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-14-carboxamide
CID 14460000
N-(2,4-difluorophenyl)-2-oxo-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxamide
CID 14783936
N-(2,4-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 14460021
2-(2-oxoindolin-3-yl)-2H,4H-benzo[e]1,4-thiazin-3-one
CID 5155591
5-Fluoro-3-(10h-phenothiazin-3-yl) indolin-2-one
CID 138393196
(3R)-5-fluoro-3-phenyl-3-phenylsulfanyl-1H-indol-2-one
CID 164684129

Frequently Asked Questions

What is the IUPAC name of N-(2,5-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-(2,5-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 14459985) is N-(2,5-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-(2,5-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-(2,5-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(Nc1cc(F)ccc1F)C1C(=O)N2c3ccccc3Sc3cccc1c32.
What is the InChIKey of N-(2,5-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 NFZJDVXEIPIQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2N2O2S/c22-11-8-9-13(23)14(10-11)24-20(26)18-12-4-3-7-17-19(12)25(21(18)27)15-5-1-2-6-16(15)28-17/h1-10,18H,(H,24,26).
What are the key properties of N-(2,5-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-(2,5-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-(2,5-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 14459985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).