1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone

C28H28FN7O3 — CID 122694930

IUPAC1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone
SMILESCOc1nc(C(C)=O)cc2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ncccc1F)C1CCOCC1
InChIInChI=1S/C28H28FN7O3/c1-15-26(35(3)34-33-15)18-12-22-25(31-14-18)23-21(13-20(16(2)37)32-28(23)38-4)36(22)27(17-7-10-39-11-8-17)24-19(29)6-5-9-30-24/h5-6,9,12-14,17,27H,7-8,10-11H2,1-4H3/t27-/m0/s1
InChIKeyJXAMYBWCHPJKBQ-MHZLTWQESA-N
MW529.58 g/mol
LogP4.45
Rot. Bonds6

About 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone

1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone (PubChem CID 122694930) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 g/mol. Its IUPAC name is 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone
PubChem CID122694930
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
IUPAC Name1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone
SMILESCOc1nc(C(C)=O)cc2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ncccc1F)C1CCOCC1
InChIInChI=1S/C28H28FN7O3/c1-15-26(35(3)34-33-15)18-12-22-25(31-14-18)23-21(13-20(16(2)37)32-28(23)38-4)36(22)27(17-7-10-39-11-8-17)24-19(29)6-5-9-30-24/h5-6,9,12-14,17,27H,7-8,10-11H2,1-4H3/t27-/m0/s1
InChIKeyJXAMYBWCHPJKBQ-MHZLTWQESA-N
XLogP4.45
TPSA109.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone?
The IUPAC name of 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone (CID 122694930) is 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone.
What is the SMILES notation for 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone?
The canonical SMILES for 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone is COc1nc(C(C)=O)cc2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ncccc1F)C1CCOCC1.
What is the InChIKey of 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone?
The InChIKey is JXAMYBWCHPJKBQ-MHZLTWQESA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-15-26(35(3)34-33-15)18-12-22-25(31-14-18)23-21(13-20(16(2)37)32-28(23)38-4)36(22)27(17-7-10-39-11-8-17)24-19(29)6-5-9-30-24/h5-6,9,12-14,17,27H,7-8,10-11H2,1-4H3/t27-/m0/s1.
What are the key properties of 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone?
1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone has a molecular weight of 529.58 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone is sourced from PubChem (CID 122694930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).