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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9725449, Example 48
CID 122686479
US9725449, Example 49
CID 122686579
4-{5-[(S)-(4-Fluorophenyl)(oxan-4-yl)methyl]-7-methanesulfonyl-5H-pyrido[3,2-b]indol-3-yl}-3,5-dimethyl-1,2-oxazole
CID 118196399
US9725449, Example 66
CID 122687041
US9725449, Example 88
CID 122694829
US10112941, Example 173
CID 137529610
US10112941, Example 174
CID 137529611
US9725449, Example 45
CID 122686413
US9725449, Example 99
CID 122686679
4-[1-Cyclopentylsulfonyl-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b] pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628230
4-[1-(Benzenesulfonyl)-3-(2-methoxypyrimidin-5-yl)pyrrolo[3,2-b] pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628257
4-[1-Cyclopentyl-sulfonyl-3-(2-cyclopropylpyrimidin-5-yl)pyrrolo[3,2-b] pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628509

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).