2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol

C28H30FN7O2 — CID 122694950

IUPAC2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3cc(C(C)(C)O)cnc3n([C@H](c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H30FN7O2/c1-16-25(35(4)34-33-16)18-12-22-23(31-14-18)20-13-19(28(2,3)37)15-32-27(20)36(22)26(17-7-10-38-11-8-17)24-21(29)6-5-9-30-24/h5-6,9,12-15,17,26,37H,7-8,10-11H2,1-4H3/t26-/m0/s1
InChIKeyNMGCMNQFAJMIFW-SANMLTNESA-N
MW515.59 g/mol
LogP4.47
Rot. Bonds5

About 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol

2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol (PubChem CID 122694950) 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-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol
PubChem CID122694950
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Name2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3cc(C(C)(C)O)cnc3n([C@H](c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H30FN7O2/c1-16-25(35(4)34-33-16)18-12-22-23(31-14-18)20-13-19(28(2,3)37)15-32-27(20)36(22)26(17-7-10-38-11-8-17)24-21(29)6-5-9-30-24/h5-6,9,12-15,17,26,37H,7-8,10-11H2,1-4H3/t26-/m0/s1
InChIKeyNMGCMNQFAJMIFW-SANMLTNESA-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-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-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-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol?
The IUPAC name of 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol (CID 122694950) is 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol.
What is the SMILES notation for 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol?
The canonical SMILES for 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol is Cc1nnn(C)c1-c1cnc2c3cc(C(C)(C)O)cnc3n([C@H](c3ncccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol?
The InChIKey is NMGCMNQFAJMIFW-SANMLTNESA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-16-25(35(4)34-33-16)18-12-22-23(31-14-18)20-13-19(28(2,3)37)15-32-27(20)36(22)26(17-7-10-38-11-8-17)24-21(29)6-5-9-30-24/h5-6,9,12-15,17,26,37H,7-8,10-11H2,1-4H3/t26-/m0/s1.
What are the key properties of 2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol?
2-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-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-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]propan-2-ol is sourced from PubChem (CID 122694950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).