3-[(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)methyl]benzonitrile

C20H13FN4OS — CID 7692806

IUPAC3-[(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)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2c3ccc(F)cc3c3nc4n(c(=O)c32)CCS4)c1
InChIInChI=1S/C20H13FN4OS/c21-14-4-5-16-15(9-14)17-18(19(26)24-6-7-27-20(24)23-17)25(16)11-13-3-1-2-12(8-13)10-22/h1-5,8-9H,6-7,11H2
InChIKeyLJADTZXWMQRAFP-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.52
Rot. Bonds2

About 3-[(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)methyl]benzonitrile

3-[(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)methyl]benzonitrile (PubChem CID 7692806) has the molecular formula C20H13FN4OS and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-[(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)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(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)methyl]benzonitrile
PubChem CID7692806
Molecular FormulaC20H13FN4OS
Molecular Weight376.42 g/mol
Exact Mass376.08
IUPAC Name3-[(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)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2c3ccc(F)cc3c3nc4n(c(=O)c32)CCS4)c1
InChIInChI=1S/C20H13FN4OS/c21-14-4-5-16-15(9-14)17-18(19(26)24-6-7-27-20(24)23-17)25(16)11-13-3-1-2-12(8-13)10-22/h1-5,8-9H,6-7,11H2
InChIKeyLJADTZXWMQRAFP-UHFFFAOYSA-N
XLogP3.52
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(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)methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(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)methyl]benzonitrile?
The IUPAC name of 3-[(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)methyl]benzonitrile (CID 7692806) is 3-[(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)methyl]benzonitrile.
What is the SMILES notation for 3-[(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)methyl]benzonitrile?
The canonical SMILES for 3-[(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)methyl]benzonitrile is N#Cc1cccc(Cn2c3ccc(F)cc3c3nc4n(c(=O)c32)CCS4)c1.
What is the InChIKey of 3-[(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)methyl]benzonitrile?
The InChIKey is LJADTZXWMQRAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4OS/c21-14-4-5-16-15(9-14)17-18(19(26)24-6-7-27-20(24)23-17)25(16)11-13-3-1-2-12(8-13)10-22/h1-5,8-9H,6-7,11H2.
What are the key properties of 3-[(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)methyl]benzonitrile?
3-[(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)methyl]benzonitrile has a molecular weight of 376.42 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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)methyl]benzonitrile is sourced from PubChem (CID 7692806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).