10-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(9),2(7),3,5,10,12-hexaene

C26H24ClFN6O — CID 122686585

IUPAC10-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(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccnc(Cl)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C26H24ClFN6O/c1-15-23(33(2)32-31-15)17-13-21-22(30-14-17)19-7-10-29-26(27)25(19)34(21)24(16-8-11-35-12-9-16)18-5-3-4-6-20(18)28/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3/t24-/m0/s1
InChIKeySJIRQHLYSKCGAW-DEOSSOPVSA-N
MW490.97 g/mol
LogP5.50
Rot. Bonds4

About 10-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(9),2(7),3,5,10,12-hexaene

10-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(9),2(7),3,5,10,12-hexaene (PubChem CID 122686585) has the molecular formula C26H24ClFN6O and a molecular weight of 490.97 g/mol. Its IUPAC name is 10-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(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name10-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(9),2(7),3,5,10,12-hexaene
PubChem CID122686585
Molecular FormulaC26H24ClFN6O
Molecular Weight490.97 g/mol
Exact Mass490.17
IUPAC Name10-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(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccnc(Cl)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C26H24ClFN6O/c1-15-23(33(2)32-31-15)17-13-21-22(30-14-17)19-7-10-29-26(27)25(19)34(21)24(16-8-11-35-12-9-16)18-5-3-4-6-20(18)28/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3/t24-/m0/s1
InChIKeySJIRQHLYSKCGAW-DEOSSOPVSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 10-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(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 10-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(9),2(7),3,5,10,12-hexaene (CID 122686585) is 10-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(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 10-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(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 10-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(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3ccnc(Cl)c3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 10-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(9),2(7),3,5,10,12-hexaene?
The InChIKey is SJIRQHLYSKCGAW-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H24ClFN6O/c1-15-23(33(2)32-31-15)17-13-21-22(30-14-17)19-7-10-29-26(27)25(19)34(21)24(16-8-11-35-12-9-16)18-5-3-4-6-20(18)28/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3/t24-/m0/s1.
What are the key properties of 10-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(9),2(7),3,5,10,12-hexaene?
10-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(9),2(7),3,5,10,12-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 10-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(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122686585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).