13-[(2,2-difluorocyclopropyl)methoxy]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C30H30F2N6O2 — CID 138403656

IUPAC13-[(2,2-difluorocyclopropyl)methoxy]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(OCC4CC4(F)F)nccc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H30F2N6O2/c1-18-27(37(2)36-35-18)21-14-24-26(34-16-21)25-23(8-11-33-29(25)40-17-22-15-30(22,31)32)38(24)28(19-6-4-3-5-7-19)20-9-12-39-13-10-20/h3-8,11,14,16,20,22,28H,9-10,12-13,15,17H2,1-2H3
InChIKeyYFUINYCYIYPFGM-UHFFFAOYSA-N
MW544.61 g/mol
LogP5.74
Rot. Bonds7

About 13-[(2,2-difluorocyclopropyl)methoxy]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

13-[(2,2-difluorocyclopropyl)methoxy]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 138403656) has the molecular formula C30H30F2N6O2 and a molecular weight of 544.61 g/mol. Its IUPAC name is 13-[(2,2-difluorocyclopropyl)methoxy]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name13-[(2,2-difluorocyclopropyl)methoxy]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID138403656
Molecular FormulaC30H30F2N6O2
Molecular Weight544.61 g/mol
Exact Mass544.24
IUPAC Name13-[(2,2-difluorocyclopropyl)methoxy]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(OCC4CC4(F)F)nccc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H30F2N6O2/c1-18-27(37(2)36-35-18)21-14-24-26(34-16-21)25-23(8-11-33-29(25)40-17-22-15-30(22,31)32)38(24)28(19-6-4-3-5-7-19)20-9-12-39-13-10-20/h3-8,11,14,16,20,22,28H,9-10,12-13,15,17H2,1-2H3
InChIKeyYFUINYCYIYPFGM-UHFFFAOYSA-N
XLogP5.74
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-[(2,2-difluorocyclopropyl)methoxy]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-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 13-[(2,2-difluorocyclopropyl)methoxy]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 13-[(2,2-difluorocyclopropyl)methoxy]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 138403656) is 13-[(2,2-difluorocyclopropyl)methoxy]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 13-[(2,2-difluorocyclopropyl)methoxy]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 13-[(2,2-difluorocyclopropyl)methoxy]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3c(OCC4CC4(F)F)nccc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 13-[(2,2-difluorocyclopropyl)methoxy]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is YFUINYCYIYPFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O2/c1-18-27(37(2)36-35-18)21-14-24-26(34-16-21)25-23(8-11-33-29(25)40-17-22-15-30(22,31)32)38(24)28(19-6-4-3-5-7-19)20-9-12-39-13-10-20/h3-8,11,14,16,20,22,28H,9-10,12-13,15,17H2,1-2H3.
What are the key properties of 13-[(2,2-difluorocyclopropyl)methoxy]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
13-[(2,2-difluorocyclopropyl)methoxy]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 544.61 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2,2-difluorocyclopropyl)methoxy]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 138403656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).