11-chloro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C26H24ClFN6O2 — CID 122686354

IUPAC11-chloro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1nnn(C)c1-c1cnc2c3ccc(Cl)nc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C26H24ClFN6O2/c1-33-24(26(35-2)31-32-33)16-13-20-22(29-14-16)18-7-8-21(27)30-25(18)34(20)23(15-9-11-36-12-10-15)17-5-3-4-6-19(17)28/h3-8,13-15,23H,9-12H2,1-2H3
InChIKeyYYRPBHRKSUIGDA-UHFFFAOYSA-N
MW506.97 g/mol
LogP5.20
Rot. Bonds5

About 11-chloro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

11-chloro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122686354) has the molecular formula C26H24ClFN6O2 and a molecular weight of 506.97 g/mol. Its IUPAC name is 11-chloro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name11-chloro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122686354
Molecular FormulaC26H24ClFN6O2
Molecular Weight506.97 g/mol
Exact Mass506.16
IUPAC Name11-chloro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1nnn(C)c1-c1cnc2c3ccc(Cl)nc3n(C(c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C26H24ClFN6O2/c1-33-24(26(35-2)31-32-33)16-13-20-22(29-14-16)18-7-8-21(27)30-25(18)34(20)23(15-9-11-36-12-10-15)17-5-3-4-6-19(17)28/h3-8,13-15,23H,9-12H2,1-2H3
InChIKeyYYRPBHRKSUIGDA-UHFFFAOYSA-N
XLogP5.20
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.97
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 11-chloro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122686354) is 11-chloro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 11-chloro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 11-chloro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COc1nnn(C)c1-c1cnc2c3ccc(Cl)nc3n(C(c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 11-chloro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is YYRPBHRKSUIGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O2/c1-33-24(26(35-2)31-32-33)16-13-20-22(29-14-16)18-7-8-21(27)30-25(18)34(20)23(15-9-11-36-12-10-15)17-5-3-4-6-19(17)28/h3-8,13-15,23H,9-12H2,1-2H3.
What are the key properties of 11-chloro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11-chloro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 506.97 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-5-(5-methoxy-3-methyltriazol-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122686354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).