2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(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]propan-2-ol

C28H30FN7O2 — CID 138403675

IUPAC2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(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]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3cnc(C(C)(C)O)cc3n([C@@H](c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H30FN7O2/c1-16-26(35(4)34-33-16)18-12-22-24(32-14-18)19-15-31-23(28(2,3)37)13-21(19)36(22)27(17-7-10-38-11-8-17)25-20(29)6-5-9-30-25/h5-6,9,12-15,17,27,37H,7-8,10-11H2,1-4H3/t27-/m1/s1
InChIKeyWDPILKZLGXWZEN-HHHXNRCGSA-N
MW515.59 g/mol
LogP4.47
Rot. Bonds5

About 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(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]propan-2-ol

2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(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]propan-2-ol (PubChem CID 138403675) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(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]propan-2-ol.

Molecular Properties

Compound Name2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(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]propan-2-ol
PubChem CID138403675
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Name2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(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]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3cnc(C(C)(C)O)cc3n([C@@H](c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H30FN7O2/c1-16-26(35(4)34-33-16)18-12-22-24(32-14-18)19-15-31-23(28(2,3)37)13-21(19)36(22)27(17-7-10-38-11-8-17)25-20(29)6-5-9-30-25/h5-6,9,12-15,17,27,37H,7-8,10-11H2,1-4H3/t27-/m1/s1
InChIKeyWDPILKZLGXWZEN-HHHXNRCGSA-N
XLogP4.47
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(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]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(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]propan-2-ol?
The IUPAC name of 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(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]propan-2-ol (CID 138403675) is 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(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]propan-2-ol.
What is the SMILES notation for 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(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]propan-2-ol?
The canonical SMILES for 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(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]propan-2-ol is Cc1nnn(C)c1-c1cnc2c3cnc(C(C)(C)O)cc3n([C@@H](c3ncccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(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]propan-2-ol?
The InChIKey is WDPILKZLGXWZEN-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-16-26(35(4)34-33-16)18-12-22-24(32-14-18)19-15-31-23(28(2,3)37)13-21(19)36(22)27(17-7-10-38-11-8-17)25-20(29)6-5-9-30-25/h5-6,9,12-15,17,27,37H,7-8,10-11H2,1-4H3/t27-/m1/s1.
What are the key properties of 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(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]propan-2-ol?
2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(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]propan-2-ol has a molecular weight of 515.59 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(R)-(3-fluoro-2-pyridinyl)-(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]propan-2-ol is sourced from PubChem (CID 138403675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).