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

C26H25ClFN7O2 — CID 122694927

IUPAC11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCOc1nc(Cl)cc2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ncccc1F)C1CCOCC1
InChIInChI=1S/C26H25ClFN7O2/c1-14-24(34(2)33-32-14)16-11-19-23(30-13-16)21-18(12-20(27)31-26(21)36-3)35(19)25(15-6-9-37-10-7-15)22-17(28)5-4-8-29-22/h4-5,8,11-13,15,25H,6-7,9-10H2,1-3H3/t25-/m0/s1
InChIKeyPUWJKFWGJVINBS-VWLOTQADSA-N
MW521.98 g/mol
LogP4.90
Rot. Bonds5

About 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-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)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 122694927) has the molecular formula C26H25ClFN7O2 and a molecular weight of 521.98 g/mol. Its IUPAC name is 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-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)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID122694927
Molecular FormulaC26H25ClFN7O2
Molecular Weight521.98 g/mol
Exact Mass521.17
IUPAC Name11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESCOc1nc(Cl)cc2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ncccc1F)C1CCOCC1
InChIInChI=1S/C26H25ClFN7O2/c1-14-24(34(2)33-32-14)16-11-19-23(30-13-16)21-18(12-20(27)31-26(21)36-3)35(19)25(15-6-9-37-10-7-15)22-17(28)5-4-8-29-22/h4-5,8,11-13,15,25H,6-7,9-10H2,1-3H3/t25-/m0/s1
InChIKeyPUWJKFWGJVINBS-VWLOTQADSA-N
XLogP4.90
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.98
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-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)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 122694927) is 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-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)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-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)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is COc1nc(Cl)cc2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ncccc1F)C1CCOCC1.
What is the InChIKey of 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is PUWJKFWGJVINBS-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25ClFN7O2/c1-14-24(34(2)33-32-14)16-11-19-23(30-13-16)21-18(12-20(27)31-26(21)36-3)35(19)25(15-6-9-37-10-7-15)22-17(28)5-4-8-29-22/h4-5,8,11-13,15,25H,6-7,9-10H2,1-3H3/t25-/m0/s1.
What are the key properties of 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-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)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 521.98 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-13-methoxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 122694927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).