12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one

C24H16Cl2FN3O2S — CID 102318917

IUPAC12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
SMILESCc1sc2nc(C)c3c(=O)n(-c4ccc(Cl)cc4)c(Oc4ccc(F)cc4Cl)nc3c2c1C
InChIInChI=1S/C24H16Cl2FN3O2S/c1-11-13(3)33-22-19(11)21-20(12(2)28-22)23(31)30(16-7-4-14(25)5-8-16)24(29-21)32-18-9-6-15(27)10-17(18)26/h4-10H,1-3H3
InChIKeyDIKYYJALVMXTNC-UHFFFAOYSA-N
MW500.38 g/mol
LogP7.16
Rot. Bonds3

About 12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one

12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one (PubChem CID 102318917) has the molecular formula C24H16Cl2FN3O2S and a molecular weight of 500.38 g/mol. Its IUPAC name is 12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one.

Molecular Properties

Compound Name12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
PubChem CID102318917
Molecular FormulaC24H16Cl2FN3O2S
Molecular Weight500.38 g/mol
Exact Mass499.03
IUPAC Name12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
SMILESCc1sc2nc(C)c3c(=O)n(-c4ccc(Cl)cc4)c(Oc4ccc(F)cc4Cl)nc3c2c1C
InChIInChI=1S/C24H16Cl2FN3O2S/c1-11-13(3)33-22-19(11)21-20(12(2)28-22)23(31)30(16-7-4-14(25)5-8-16)24(29-21)32-18-9-6-15(27)10-17(18)26/h4-10H,1-3H3
InChIKeyDIKYYJALVMXTNC-UHFFFAOYSA-N
XLogP7.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one with MolForge

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Related Compounds

12-(2-chloro-5-methylphenoxy)-3,4,8-trimethyl-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
CID 11691176
3,4,8-trimethyl-12-(2-methylphenoxy)-11-phenyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
CID 11532006
11-(4-chlorophenyl)-12-(dipropylamino)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one
CID 102318916
2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one
CID 24958639
2-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenyl)-5,6-bis(methylamino)pyrimidin-4-one
CID 71085206
2-(4-chloro-2-fluorophenoxy)-3-(4-fluorophenyl)-5-(methylamino)-6-sulfanylpyrimidin-4-one
CID 71085473
(2S)-2-[3-(4-chlorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 7681803
3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione
CID 22423444
2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-3-(2-methoxy-5-methylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2459761
3-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 18270451
3-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine-2,4-dione
CID 22423455
2-(2,3-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one
CID 24958271

Frequently Asked Questions

What is the IUPAC name of 12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The IUPAC name of 12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one (CID 102318917) is 12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one.
What is the SMILES notation for 12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The canonical SMILES for 12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one is Cc1sc2nc(C)c3c(=O)n(-c4ccc(Cl)cc4)c(Oc4ccc(F)cc4Cl)nc3c2c1C.
What is the InChIKey of 12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
The InChIKey is DIKYYJALVMXTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2FN3O2S/c1-11-13(3)33-22-19(11)21-20(12(2)28-22)23(31)30(16-7-4-14(25)5-8-16)24(29-21)32-18-9-6-15(27)10-17(18)26/h4-10H,1-3H3.
What are the key properties of 12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one?
12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one has a molecular weight of 500.38 g/mol, XLogP of 7.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-chloro-4-fluorophenoxy)-11-(4-chlorophenyl)-3,4,8-trimethyl-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-10-one is sourced from PubChem (CID 102318917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).