8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C27H26F2N6O2 — CID 122686422

IUPAC8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1nccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3cccc(F)c3F)C3CCOCC3)c12
InChIInChI=1S/C27H26F2N6O2/c1-15-24(34(2)33-32-15)17-13-21-23(31-14-17)19-7-10-30-27(36-3)26(19)35(21)25(16-8-11-37-12-9-16)18-5-4-6-20(28)22(18)29/h4-7,10,13-14,16,25H,8-9,11-12H2,1-3H3
InChIKeyONLVXZJHVHYWCO-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.99
Rot. Bonds5

About 8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122686422) has the molecular formula C27H26F2N6O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122686422
Molecular FormulaC27H26F2N6O2
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC Name8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1nccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3cccc(F)c3F)C3CCOCC3)c12
InChIInChI=1S/C27H26F2N6O2/c1-15-24(34(2)33-32-15)17-13-21-23(31-14-17)19-7-10-30-27(36-3)26(19)35(21)25(16-8-11-37-12-9-16)18-5-4-6-20(28)22(18)29/h4-7,10,13-14,16,25H,8-9,11-12H2,1-3H3
InChIKeyONLVXZJHVHYWCO-UHFFFAOYSA-N
XLogP4.99
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122686422) is 8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COc1nccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3cccc(F)c3F)C3CCOCC3)c12.
What is the InChIKey of 8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is ONLVXZJHVHYWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O2/c1-15-24(34(2)33-32-15)17-13-21-23(31-14-17)19-7-10-30-27(36-3)26(19)35(21)25(16-8-11-37-12-9-16)18-5-4-6-20(28)22(18)29/h4-7,10,13-14,16,25H,8-9,11-12H2,1-3H3.
What are the key properties of 8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 504.54 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-5-(3,5-dimethyltriazol-4-yl)-10-methoxy-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122686422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).