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4-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole

C28H27FN4O4S — CID 122686564

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c3ccc(S(C)(=O)=O)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H27FN4O4S/c1-16-25(17(2)37-32-16)19-14-23-26(30-15-19)21-8-9-24(38(3,34)35)31-28(21)33(23)27(18-10-12-36-13-11-18)20-6-4-5-7-22(20)29/h4-9,14-15,18,27H,10-13H2,1-3H3/t27-/m0/s1
InChIKeyLZHDGHLKYGCIFE-MHZLTWQESA-N
MW534.61 g/mol
LogP5.41
Rot. Bonds5

About 4-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole

4-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 122686564) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID122686564
Molecular FormulaC28H27FN4O4S
Molecular Weight534.61 g/mol
Exact Mass534.17
IUPAC Name4-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c3ccc(S(C)(=O)=O)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H27FN4O4S/c1-16-25(17(2)37-32-16)19-14-23-26(30-15-19)21-8-9-24(38(3,34)35)31-28(21)33(23)27(18-10-12-36-13-11-18)20-6-4-5-7-22(20)29/h4-9,14-15,18,27H,10-13H2,1-3H3/t27-/m0/s1
InChIKeyLZHDGHLKYGCIFE-MHZLTWQESA-N
XLogP5.41
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole (CID 122686564) is 4-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c3ccc(S(C)(=O)=O)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 4-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is LZHDGHLKYGCIFE-MHZLTWQESA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-16-25(17(2)37-32-16)19-14-23-26(30-15-19)21-8-9-24(38(3,34)35)31-28(21)33(23)27(18-10-12-36-13-11-18)20-6-4-5-7-22(20)29/h4-9,14-15,18,27H,10-13H2,1-3H3/t27-/m0/s1.
What are the key properties of 4-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 534.61 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-11-methylsulfonyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 122686564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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