4-[8-[(3-fluoro-2-pyridinyl)-(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

C28H28FN5O5S — CID 122687041

IUPAC4-[8-[(3-fluoro-2-pyridinyl)-(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)cc1n2C(c1ncccc1F)C1CCOCC1
InChIInChI=1S/C28H28FN5O5S/c1-15-22(16(2)39-33-15)18-12-20-25(31-13-18)23-27(21(40(4,35)36)14-32-28(23)37-3)34(20)26(17-7-10-38-11-8-17)24-19(29)6-5-9-30-24/h5-6,9,12-14,17,26H,7-8,10-11H2,1-4H3
InChIKeyAOCWYURSTJRKQA-UHFFFAOYSA-N
MW565.63 g/mol
LogP4.82
Rot. Bonds6

About 4-[8-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(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 122687041) has the molecular formula C28H28FN5O5S and a molecular weight of 565.63 g/mol. Its IUPAC name is 4-[8-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(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 CID122687041
Molecular FormulaC28H28FN5O5S
Molecular Weight565.63 g/mol
Exact Mass565.18
IUPAC Name4-[8-[(3-fluoro-2-pyridinyl)-(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)cc1n2C(c1ncccc1F)C1CCOCC1
InChIInChI=1S/C28H28FN5O5S/c1-15-22(16(2)39-33-15)18-12-20-25(31-13-18)23-27(21(40(4,35)36)14-32-28(23)37-3)34(20)26(17-7-10-38-11-8-17)24-19(29)6-5-9-30-24/h5-6,9,12-14,17,26H,7-8,10-11H2,1-4H3
InChIKeyAOCWYURSTJRKQA-UHFFFAOYSA-N
XLogP4.82
TPSA122.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[8-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(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 122687041) is 4-[8-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(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)cc1n2C(c1ncccc1F)C1CCOCC1.
What is the InChIKey of 4-[8-[(3-fluoro-2-pyridinyl)-(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 AOCWYURSTJRKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O5S/c1-15-22(16(2)39-33-15)18-12-20-25(31-13-18)23-27(21(40(4,35)36)14-32-28(23)37-3)34(20)26(17-7-10-38-11-8-17)24-19(29)6-5-9-30-24/h5-6,9,12-14,17,26H,7-8,10-11H2,1-4H3.
What are the key properties of 4-[8-[(3-fluoro-2-pyridinyl)-(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-[(3-fluoro-2-pyridinyl)-(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 565.63 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(3-fluoro-2-pyridinyl)-(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 122687041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).