4-[8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole

C29H29FN4O5S — CID 122686579

IUPAC4-[8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)noc3C)cc1n2[C@H](c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C29H29FN4O5S/c1-16-24(17(2)39-33-16)20-13-22-26(31-14-20)25-28(23(40(4,35)36)15-32-29(25)37-3)34(22)27(19-9-11-38-12-10-19)18-5-7-21(30)8-6-18/h5-8,13-15,19,27H,9-12H2,1-4H3/t27-/m1/s1
InChIKeyDMZZUVBGNFPETA-HHHXNRCGSA-N
MW564.64 g/mol
LogP5.42
Rot. Bonds6

About 4-[8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-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)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-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 122686579) has the molecular formula C29H29FN4O5S and a molecular weight of 564.64 g/mol. Its IUPAC name is 4-[8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-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)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-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 CID122686579
Molecular FormulaC29H29FN4O5S
Molecular Weight564.64 g/mol
Exact Mass564.18
IUPAC Name4-[8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)noc3C)cc1n2[C@H](c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C29H29FN4O5S/c1-16-24(17(2)39-33-16)20-13-22-26(31-14-20)25-28(23(40(4,35)36)15-32-29(25)37-3)34(22)27(19-9-11-38-12-10-19)18-5-7-21(30)8-6-18/h5-8,13-15,19,27H,9-12H2,1-4H3/t27-/m1/s1
InChIKeyDMZZUVBGNFPETA-HHHXNRCGSA-N
XLogP5.42
TPSA109.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-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)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-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)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-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 122686579) is 4-[8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-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)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-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)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-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 COc1ncc(S(C)(=O)=O)c2c1c1ncc(-c3c(C)noc3C)cc1n2[C@H](c1ccc(F)cc1)C1CCOCC1.
What is the InChIKey of 4-[8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-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 DMZZUVBGNFPETA-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H29FN4O5S/c1-16-24(17(2)39-33-16)20-13-22-26(31-14-20)25-28(23(40(4,35)36)15-32-29(25)37-3)34(22)27(19-9-11-38-12-10-19)18-5-7-21(30)8-6-18/h5-8,13-15,19,27H,9-12H2,1-4H3/t27-/m1/s1.
What are the key properties of 4-[8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-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)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-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 564.64 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-13-methoxy-10-methylsulfonyl-3,8,12-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 122686579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).