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

C28H27FN6O2 — CID 138403673

IUPAC1-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone
SMILESCC(=O)c1cc2c(cn1)c1ncc(-c3c(C)nnn3C)cc1n2[C@@H](c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C28H27FN6O2/c1-16-27(34(3)33-32-16)20-12-25-26(31-14-20)22-15-30-23(17(2)36)13-24(22)35(25)28(19-8-10-37-11-9-19)18-4-6-21(29)7-5-18/h4-7,12-15,19,28H,8-11H2,1-3H3/t28-/m0/s1
InChIKeyNYEIJLUXDIQODC-NDEPHWFRSA-N
MW498.56 g/mol
LogP5.05
Rot. Bonds5

About 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-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-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone (PubChem CID 138403673) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-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-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone
PubChem CID138403673
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC Name1-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone
SMILESCC(=O)c1cc2c(cn1)c1ncc(-c3c(C)nnn3C)cc1n2[C@@H](c1ccc(F)cc1)C1CCOCC1
InChIInChI=1S/C28H27FN6O2/c1-16-27(34(3)33-32-16)20-12-25-26(31-14-20)22-15-30-23(17(2)36)13-24(22)35(25)28(19-8-10-37-11-9-19)18-4-6-21(29)7-5-18/h4-7,12-15,19,28H,8-11H2,1-3H3/t28-/m0/s1
InChIKeyNYEIJLUXDIQODC-NDEPHWFRSA-N
XLogP5.05
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-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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Related Compounds

US9725449, Example 29
CID 122686590
US9725449, Example 302
CID 122694924
US10683290, Example 25
CID 134485952
US10174024, Example 57
CID 138374962
2-[4-(Carbazol-9-ylmethyl)triazol-1-yl]-1-(3-fluorophenyl)ethanone
CID 155510748
2-[4-(Carbazol-9-ylmethyl)triazol-1-yl]-1-(4-fluorophenyl)ethanone
CID 155511393
2-[4-(Carbazol-9-ylmethyl)triazol-1-yl]-1-(2-fluorophenyl)ethanone
CID 155539100
5-[7-(3-Fluoroazetidine-1-carbonyl)-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl]-1,4-dimethyl-1H-1,2,3-triazole
CID 118196327
US10112941, Example 414
CID 118196584
US10112941, Example 428
CID 118196591
US10112941, Example 460
CID 118201211
5-[8-(3-Fluoroazetidine-1-carbonyl)-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl]-1,4-dimethyl-1H-1,2,3-triazole
CID 118201291

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-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-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone (CID 138403673) is 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-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-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-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-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl]ethanone is CC(=O)c1cc2c(cn1)c1ncc(-c3c(C)nnn3C)cc1n2[C@@H](c1ccc(F)cc1)C1CCOCC1.
What is the InChIKey of 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-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 NYEIJLUXDIQODC-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-16-27(34(3)33-32-16)20-12-25-26(31-14-20)22-15-30-23(17(2)36)13-24(22)35(25)28(19-8-10-37-11-9-19)18-4-6-21(29)7-5-18/h4-7,12-15,19,28H,8-11H2,1-3H3/t28-/m0/s1.
What are the key properties of 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-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-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-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 498.56 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(4-fluorophenyl)-(oxan-4-yl)methyl]-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 138403673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).