12-(3-fluorophenoxy)-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

C24H18FN3O2S — CID 11697702

IUPAC12-(3-fluorophenoxy)-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
SMILESCc1sc2nc(C)c3c(=O)n(-c4ccccc4)c(Oc4cccc(F)c4)nc3c2c1C
InChIInChI=1S/C24H18FN3O2S/c1-13-15(3)31-22-19(13)21-20(14(2)26-22)23(29)28(17-9-5-4-6-10-17)24(27-21)30-18-11-7-8-16(25)12-18/h4-12H,1-3H3
InChIKeyYHMVOMQUWWAOPL-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.85
Rot. Bonds3

About 12-(3-fluorophenoxy)-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

12-(3-fluorophenoxy)-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 (PubChem CID 11697702) has the molecular formula C24H18FN3O2S and a molecular weight of 431.49 g/mol. Its IUPAC name is 12-(3-fluorophenoxy)-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.

Molecular Properties

Compound Name12-(3-fluorophenoxy)-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
PubChem CID11697702
Molecular FormulaC24H18FN3O2S
Molecular Weight431.49 g/mol
Exact Mass431.11
IUPAC Name12-(3-fluorophenoxy)-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
SMILESCc1sc2nc(C)c3c(=O)n(-c4ccccc4)c(Oc4cccc(F)c4)nc3c2c1C
InChIInChI=1S/C24H18FN3O2S/c1-13-15(3)31-22-19(13)21-20(14(2)26-22)23(29)28(17-9-5-4-6-10-17)24(27-21)30-18-11-7-8-16(25)12-18/h4-12H,1-3H3
InChIKeyYHMVOMQUWWAOPL-UHFFFAOYSA-N
XLogP5.85
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-(3-fluorophenoxy)-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 with MolForge

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Related Compounds

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
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
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
5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2295464
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-[5-(2-fluorophenyl)-3-(3-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 90977164
N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4785869
3-(4-methoxyphenyl)-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 1156299
4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 102428147
2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 21380515
2-(3-fluorophenoxy)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 53215227
8-methyl-5-phenyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one
CID 45375892

Frequently Asked Questions

What is the IUPAC name of 12-(3-fluorophenoxy)-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?
The IUPAC name of 12-(3-fluorophenoxy)-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 11697702) is 12-(3-fluorophenoxy)-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.
What is the SMILES notation for 12-(3-fluorophenoxy)-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?
The canonical SMILES for 12-(3-fluorophenoxy)-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 is Cc1sc2nc(C)c3c(=O)n(-c4ccccc4)c(Oc4cccc(F)c4)nc3c2c1C.
What is the InChIKey of 12-(3-fluorophenoxy)-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?
The InChIKey is YHMVOMQUWWAOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O2S/c1-13-15(3)31-22-19(13)21-20(14(2)26-22)23(29)28(17-9-5-4-6-10-17)24(27-21)30-18-11-7-8-16(25)12-18/h4-12H,1-3H3.
What are the key properties of 12-(3-fluorophenoxy)-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?
12-(3-fluorophenoxy)-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 has a molecular weight of 431.49 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-fluorophenoxy)-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 is sourced from PubChem (CID 11697702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).