2-[5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]propan-2-ol

C29H31FN6O2 — CID 122694916

IUPAC2-[5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3c(F)c(C(C)(C)O)ncc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H31FN6O2/c1-17-26(35(4)34-33-17)20-14-21-25(31-15-20)23-22(16-32-28(24(23)30)29(2,3)37)36(21)27(18-8-6-5-7-9-18)19-10-12-38-13-11-19/h5-9,14-16,19,27,37H,10-13H2,1-4H3
InChIKeyKZLYVKORUGDUKD-UHFFFAOYSA-N
MW514.61 g/mol
LogP5.07
Rot. Bonds5

About 2-[5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]propan-2-ol

2-[5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]propan-2-ol (PubChem CID 122694916) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]propan-2-ol
PubChem CID122694916
Molecular FormulaC29H31FN6O2
Molecular Weight514.61 g/mol
Exact Mass514.25
IUPAC Name2-[5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3c(F)c(C(C)(C)O)ncc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H31FN6O2/c1-17-26(35(4)34-33-17)20-14-21-25(31-15-20)23-22(16-32-28(24(23)30)29(2,3)37)36(21)27(18-8-6-5-7-9-18)19-10-12-38-13-11-19/h5-9,14-16,19,27,37H,10-13H2,1-4H3
InChIKeyKZLYVKORUGDUKD-UHFFFAOYSA-N
XLogP5.07
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]propan-2-ol?
The IUPAC name of 2-[5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]propan-2-ol (CID 122694916) is 2-[5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]propan-2-ol.
What is the SMILES notation for 2-[5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]propan-2-ol?
The canonical SMILES for 2-[5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]propan-2-ol is Cc1nnn(C)c1-c1cnc2c3c(F)c(C(C)(C)O)ncc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]propan-2-ol?
The InChIKey is KZLYVKORUGDUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-17-26(35(4)34-33-17)20-14-21-25(31-15-20)23-22(16-32-28(24(23)30)29(2,3)37)36(21)27(18-8-6-5-7-9-18)19-10-12-38-13-11-19/h5-9,14-16,19,27,37H,10-13H2,1-4H3.
What are the key properties of 2-[5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]propan-2-ol?
2-[5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]propan-2-ol has a molecular weight of 514.61 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dimethyltriazol-4-yl)-13-fluoro-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-12-yl]propan-2-ol is sourced from PubChem (CID 122694916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).