7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one

C23H25FN8O2 — CID 136511265

IUPAC7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
SMILESCNCc1ccc(C2NNc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ncnn2CCCO)cc1
InChIInChI=1S/C23H25FN8O2/c1-25-11-13-3-5-14(6-4-13)20-19(22-26-12-27-32(22)7-2-8-33)21-18-16(23(34)31-30-21)9-15(24)10-17(18)28-29-20/h3-6,9-10,12,19-20,25,28-29,33H,2,7-8,11H2,1H3,(H,31,34)
InChIKeyJBDMXZWGQMLMCV-UHFFFAOYSA-N
MW464.51 g/mol
LogP1.56
Rot. Bonds7

About 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one

7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (PubChem CID 136511265) has the molecular formula C23H25FN8O2 and a molecular weight of 464.51 g/mol. Its IUPAC name is 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one.

Molecular Properties

Compound Name7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
PubChem CID136511265
Molecular FormulaC23H25FN8O2
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC Name7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
SMILESCNCc1ccc(C2NNc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ncnn2CCCO)cc1
InChIInChI=1S/C23H25FN8O2/c1-25-11-13-3-5-14(6-4-13)20-19(22-26-12-27-32(22)7-2-8-33)21-18-16(23(34)31-30-21)9-15(24)10-17(18)28-29-20/h3-6,9-10,12,19-20,25,28-29,33H,2,7-8,11H2,1H3,(H,31,34)
InChIKeyJBDMXZWGQMLMCV-UHFFFAOYSA-N
XLogP1.56
TPSA132.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The IUPAC name of 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (CID 136511265) is 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one.
What is the SMILES notation for 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The canonical SMILES for 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one is CNCc1ccc(C2NNc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ncnn2CCCO)cc1.
What is the InChIKey of 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The InChIKey is JBDMXZWGQMLMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O2/c1-25-11-13-3-5-14(6-4-13)20-19(22-26-12-27-32(22)7-2-8-33)21-18-16(23(34)31-30-21)9-15(24)10-17(18)28-29-20/h3-6,9-10,12,19-20,25,28-29,33H,2,7-8,11H2,1H3,(H,31,34).
What are the key properties of 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one has a molecular weight of 464.51 g/mol, XLogP of 1.56, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-13-[2-(3-hydroxypropyl)-1,2,4-triazol-3-yl]-12-[4-(methylaminomethyl)phenyl]-2,3,10,11-tetrazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one is sourced from PubChem (CID 136511265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).