13-chloro-5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C26H24ClFN6O — CID 122694907

IUPAC13-chloro-5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(Cl)ncc(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C26H24ClFN6O/c1-15-23(33(2)32-31-15)18-12-20-22(29-13-18)21-25(19(28)14-30-26(21)27)34(20)24(16-6-4-3-5-7-16)17-8-10-35-11-9-17/h3-7,12-14,17,24H,8-11H2,1-2H3/t24-/m1/s1
InChIKeyKTSNSWWQDQTQKP-XMMPIXPASA-N
MW490.97 g/mol
LogP5.50
Rot. Bonds4

About 13-chloro-5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

13-chloro-5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122694907) has the molecular formula C26H24ClFN6O and a molecular weight of 490.97 g/mol. Its IUPAC name is 13-chloro-5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name13-chloro-5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122694907
Molecular FormulaC26H24ClFN6O
Molecular Weight490.97 g/mol
Exact Mass490.17
IUPAC Name13-chloro-5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(Cl)ncc(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C26H24ClFN6O/c1-15-23(33(2)32-31-15)18-12-20-22(29-13-18)21-25(19(28)14-30-26(21)27)34(20)24(16-6-4-3-5-7-16)17-8-10-35-11-9-17/h3-7,12-14,17,24H,8-11H2,1-2H3/t24-/m1/s1
InChIKeyKTSNSWWQDQTQKP-XMMPIXPASA-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 13-chloro-5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-chloro-5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 13-chloro-5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122694907) is 13-chloro-5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 13-chloro-5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 13-chloro-5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3c(Cl)ncc(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 13-chloro-5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is KTSNSWWQDQTQKP-XMMPIXPASA-N. The full InChI is InChI=1S/C26H24ClFN6O/c1-15-23(33(2)32-31-15)18-12-20-22(29-13-18)21-25(19(28)14-30-26(21)27)34(20)24(16-6-4-3-5-7-16)17-8-10-35-11-9-17/h3-7,12-14,17,24H,8-11H2,1-2H3/t24-/m1/s1.
What are the key properties of 13-chloro-5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
13-chloro-5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-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 13-chloro-5-(3,5-dimethyltriazol-4-yl)-10-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122694907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).