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

C26H24ClFN6O — CID 138403663

IUPAC11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3cnc(Cl)cc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C26H24ClFN6O/c1-15-25(33(2)32-31-15)17-11-22-24(30-13-17)19-14-29-23(27)12-21(19)34(22)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
InChIKeyOKWRAQNJLRPRMR-UHFFFAOYSA-N
MW490.97 g/mol
LogP5.50
Rot. Bonds4

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

11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 138403663) has the molecular formula C26H24ClFN6O and a molecular weight of 490.97 g/mol. Its IUPAC name is 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID138403663
Molecular FormulaC26H24ClFN6O
Molecular Weight490.97 g/mol
Exact Mass490.17
IUPAC Name11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3cnc(Cl)cc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C26H24ClFN6O/c1-15-25(33(2)32-31-15)17-11-22-24(30-13-17)19-14-29-23(27)12-21(19)34(22)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
InChIKeyOKWRAQNJLRPRMR-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'}

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 138403663) is 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is Cc1nnn(C)c1-c1cnc2c3cnc(Cl)cc3n(C(c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is OKWRAQNJLRPRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O/c1-15-25(33(2)32-31-15)17-11-22-24(30-13-17)19-14-29-23(27)12-21(19)34(22)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 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-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 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 138403663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).