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

C26H24ClFN6O — CID 122686497

IUPAC12-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3cc(Cl)ncc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C26H24ClFN6O/c1-15-25(33(2)32-31-15)17-11-21-24(30-13-17)19-12-23(27)29-14-22(19)34(21)26(16-7-9-35-10-8-16)18-5-3-4-6-20(18)28/h3-6,11-14,16,26H,7-10H2,1-2H3
InChIKeyORRPTPYXGMWFCN-UHFFFAOYSA-N
MW490.97 g/mol
LogP5.50
Rot. Bonds4

About 12-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

12-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 122686497) has the molecular formula C26H24ClFN6O and a molecular weight of 490.97 g/mol. Its IUPAC name is 12-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name12-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID122686497
Molecular FormulaC26H24ClFN6O
Molecular Weight490.97 g/mol
Exact Mass490.17
IUPAC Name12-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3cc(Cl)ncc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C26H24ClFN6O/c1-15-25(33(2)32-31-15)17-11-21-24(30-13-17)19-12-23(27)29-14-22(19)34(21)26(16-7-9-35-10-8-16)18-5-3-4-6-20(18)28/h3-6,11-14,16,26H,7-10H2,1-2H3
InChIKeyORRPTPYXGMWFCN-UHFFFAOYSA-N
XLogP5.50
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 12-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

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Related Compounds

CID 137448679
CID 137448679
2-[5-[(S)-(5-chloro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164618768
US9725449, Example 29
CID 122686590
US10174024, Example 72
CID 122689884
US10174024, Example 71
CID 122689914
US9725449, Example 133
CID 122694849
US9725449, Example 134
CID 122694852
US9725449, Example 278
CID 122694905
US9725449, Example 302
CID 122694924
US10683290, Example 25
CID 134485952
US10174024, Example 40
CID 138374953
US10174024, Example 65
CID 138374969

Frequently Asked Questions

What is the IUPAC name of 12-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 12-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 122686497) is 12-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 12-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 12-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is Cc1nnn(C)c1-c1cnc2c3cc(Cl)ncc3n(C(c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 12-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is ORRPTPYXGMWFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O/c1-15-25(33(2)32-31-15)17-11-21-24(30-13-17)19-12-23(27)29-14-22(19)34(21)26(16-7-9-35-10-8-16)18-5-3-4-6-20(18)28/h3-6,11-14,16,26H,7-10H2,1-2H3.
What are the key properties of 12-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
12-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 490.97 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 122686497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).