2-[10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(1,3-oxazol-4-yl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol

C23H25F3N8O2 — CID 150592145

IUPAC2-[10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(1,3-oxazol-4-yl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3c(c(C(C)(C)O)nn3C)n(C(CCC(F)(F)F)c3cocn3)c2c1
InChIInChI=1S/C23H25F3N8O2/c1-12-18(33(5)31-29-12)13-8-16-17(27-9-13)19-20(21(22(2,3)35)30-32(19)4)34(16)15(6-7-23(24,25)26)14-10-36-11-28-14/h8-11,15,35H,6-7H2,1-5H3
InChIKeyIQCGBDHKKJZROE-UHFFFAOYSA-N
MW502.50 g/mol
LogP4.17
Rot. Bonds6

About 2-[10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(1,3-oxazol-4-yl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol

2-[10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(1,3-oxazol-4-yl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol (PubChem CID 150592145) has the molecular formula C23H25F3N8O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 2-[10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(1,3-oxazol-4-yl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(1,3-oxazol-4-yl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol
PubChem CID150592145
Molecular FormulaC23H25F3N8O2
Molecular Weight502.50 g/mol
Exact Mass502.21
IUPAC Name2-[10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(1,3-oxazol-4-yl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3c(c(C(C)(C)O)nn3C)n(C(CCC(F)(F)F)c3cocn3)c2c1
InChIInChI=1S/C23H25F3N8O2/c1-12-18(33(5)31-29-12)13-8-16-17(27-9-13)19-20(21(22(2,3)35)30-32(19)4)34(16)15(6-7-23(24,25)26)14-10-36-11-28-14/h8-11,15,35H,6-7H2,1-5H3
InChIKeyIQCGBDHKKJZROE-UHFFFAOYSA-N
XLogP4.17
TPSA112.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(1,3-oxazol-4-yl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(1,3-oxazol-4-yl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol?
The IUPAC name of 2-[10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(1,3-oxazol-4-yl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol (CID 150592145) is 2-[10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(1,3-oxazol-4-yl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol.
What is the SMILES notation for 2-[10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(1,3-oxazol-4-yl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol?
The canonical SMILES for 2-[10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(1,3-oxazol-4-yl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol is Cc1nnn(C)c1-c1cnc2c3c(c(C(C)(C)O)nn3C)n(C(CCC(F)(F)F)c3cocn3)c2c1.
What is the InChIKey of 2-[10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(1,3-oxazol-4-yl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol?
The InChIKey is IQCGBDHKKJZROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8O2/c1-12-18(33(5)31-29-12)13-8-16-17(27-9-13)19-20(21(22(2,3)35)30-32(19)4)34(16)15(6-7-23(24,25)26)14-10-36-11-28-14/h8-11,15,35H,6-7H2,1-5H3.
What are the key properties of 2-[10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(1,3-oxazol-4-yl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol?
2-[10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(1,3-oxazol-4-yl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol has a molecular weight of 502.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(1,3-oxazol-4-yl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol is sourced from PubChem (CID 150592145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).