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

C19H13ClFN3OS — CID 7694120

IUPAC8-[(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
SMILESO=c1c2c(nc3n1CCS3)c1ccccc1n2Cc1ccc(F)cc1Cl
InChIInChI=1S/C19H13ClFN3OS/c20-14-9-12(21)6-5-11(14)10-24-15-4-2-1-3-13(15)16-17(24)18(25)23-7-8-26-19(23)22-16/h1-6,9H,7-8,10H2
InChIKeyFNKSXGYOYCTGLJ-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.30
Rot. Bonds2

About 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

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 (PubChem CID 7694120) has the molecular formula C19H13ClFN3OS and a molecular weight of 385.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[(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
PubChem CID7694120
Molecular FormulaC19H13ClFN3OS
Molecular Weight385.85 g/mol
Exact Mass385.05
IUPAC Name8-[(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
SMILESO=c1c2c(nc3n1CCS3)c1ccccc1n2Cc1ccc(F)cc1Cl
InChIInChI=1S/C19H13ClFN3OS/c20-14-9-12(21)6-5-11(14)10-24-15-4-2-1-3-13(15)16-17(24)18(25)23-7-8-26-19(23)22-16/h1-6,9H,7-8,10H2
InChIKeyFNKSXGYOYCTGLJ-UHFFFAOYSA-N
XLogP4.30
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2c(nc3n1CCS3)c1ccccc1n2Cc1ccc(F)cc1Cl.
What is the InChIKey of 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?
The InChIKey is FNKSXGYOYCTGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3OS/c20-14-9-12(21)6-5-11(14)10-24-15-4-2-1-3-13(15)16-17(24)18(25)23-7-8-26-19(23)22-16/h1-6,9H,7-8,10H2.
What are the key properties of 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?
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 has a molecular weight of 385.85 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7694120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).