10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C20H16FN3O2S2 — CID 43061101

IUPAC10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCn1c(SCc2coc(-c3cccc(F)c3)n2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C20H16FN3O2S2/c1-24-19(25)16-14-6-3-7-15(14)28-18(16)23-20(24)27-10-13-9-26-17(22-13)11-4-2-5-12(21)8-11/h2,4-5,8-9H,3,6-7,10H2,1H3
InChIKeyZTSPPZQYCFJGOX-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.57
Rot. Bonds4

About 10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 43061101) has the molecular formula C20H16FN3O2S2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID43061101
Molecular FormulaC20H16FN3O2S2
Molecular Weight413.50 g/mol
Exact Mass413.07
IUPAC Name10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCn1c(SCc2coc(-c3cccc(F)c3)n2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C20H16FN3O2S2/c1-24-19(25)16-14-6-3-7-15(14)28-18(16)23-20(24)27-10-13-9-26-17(22-13)11-4-2-5-12(21)8-11/h2,4-5,8-9H,3,6-7,10H2,1H3
InChIKeyZTSPPZQYCFJGOX-UHFFFAOYSA-N
XLogP4.57
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

2-[(3-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773819
2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 33287452
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
10-[2-(3-fluorophenoxy)ethylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 39524864
3-methyl-2-[(4-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169141
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8570503
10-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 40949480
N-(4-fluorophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1176461
10-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 38867264
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 7119501
11-methyl-10-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46645290
11-methyl-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2258983

Frequently Asked Questions

What is the IUPAC name of 10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 43061101) is 10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is Cn1c(SCc2coc(-c3cccc(F)c3)n2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is ZTSPPZQYCFJGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S2/c1-24-19(25)16-14-6-3-7-15(14)28-18(16)23-20(24)27-10-13-9-26-17(22-13)11-4-2-5-12(21)8-11/h2,4-5,8-9H,3,6-7,10H2,1H3.
What are the key properties of 10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 413.50 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 43061101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).