N-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide

C21H17FN4O2S — CID 7708758

IUPACN-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
SMILESO=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)NCc1ccccc1
InChIInChI=1S/C21H17FN4O2S/c22-14-6-7-16-15(10-14)18-19(20(28)25-8-9-29-21(25)24-18)26(16)12-17(27)23-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,23,27)
InChIKeyZQFWXSXRSDHINY-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.91
Rot. Bonds4

About N-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide

N-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide (PubChem CID 7708758) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is N-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
PubChem CID7708758
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC NameN-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
SMILESO=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)NCc1ccccc1
InChIInChI=1S/C21H17FN4O2S/c22-14-6-7-16-15(10-14)18-19(20(28)25-8-9-29-21(25)24-18)26(16)12-17(27)23-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,23,27)
InChIKeyZQFWXSXRSDHINY-UHFFFAOYSA-N
XLogP2.91
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide with MolForge

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Related Compounds

2-(13-fluoro-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-(furan-2-ylmethyl)acetamide
CID 7692932
4-fluoro-8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-10-one
CID 6498438
N-(furan-2-ylmethyl)-2-(4-methyl-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
CID 6498433
N-benzyl-2-(3-benzyl-8-fluoro-4-oxopyrimido[5,4-b]indol-5-yl)acetamide
CID 53026088
8-[(2-chloro-4-fluorophenyl)methyl]-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one
CID 7694120
2-(4-methyl-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
CID 7708947
2-(2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-17-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 40902235
N-[(2S)-butan-2-yl]-2-(4-methoxy-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
CID 7692924
17-benzyl-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11,13,15-pentaen-2-one
CID 7694005
N-benzyl-2-[8-fluoro-4-oxo-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyrimido[5,4-b]indol-5-yl]acetamide
CID 50831729
2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40962258
N-cyclopentyl-2-(13-methoxy-2-oxo-7-thia-3,9,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),8,11(16),12,14-pentaen-17-yl)acetamide
CID 7708971

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide?
The IUPAC name of N-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide (CID 7708758) is N-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide?
The canonical SMILES for N-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide is O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide?
The InChIKey is ZQFWXSXRSDHINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c22-14-6-7-16-15(10-14)18-19(20(28)25-8-9-29-21(25)24-18)26(16)12-17(27)23-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,23,27).
What are the key properties of N-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide?
N-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide has a molecular weight of 408.46 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-fluoro-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide is sourced from PubChem (CID 7708758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).