12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one

C23H24FN7O3 — CID 71269765

IUPAC12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
SMILESCN(C)Cc1ccc(C2ONc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ncnn2CCO)cc1
InChIInChI=1S/C23H24FN7O3/c1-30(2)11-13-3-5-14(6-4-13)21-19(22-25-12-26-31(22)7-8-32)20-18-16(23(33)28-27-20)9-15(24)10-17(18)29-34-21/h3-6,9-10,12,19,21,29,32H,7-8,11H2,1-2H3,(H,28,33)
InChIKeyZEVTXYDRCUDGBF-UHFFFAOYSA-N
MW465.49 g/mol
LogP1.94
Rot. Bonds6

About 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one

12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (PubChem CID 71269765) has the molecular formula C23H24FN7O3 and a molecular weight of 465.49 g/mol. Its IUPAC name is 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one.

Molecular Properties

Compound Name12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
PubChem CID71269765
Molecular FormulaC23H24FN7O3
Molecular Weight465.49 g/mol
Exact Mass465.19
IUPAC Name12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one
SMILESCN(C)Cc1ccc(C2ONc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ncnn2CCO)cc1
InChIInChI=1S/C23H24FN7O3/c1-30(2)11-13-3-5-14(6-4-13)21-19(22-25-12-26-31(22)7-8-32)20-18-16(23(33)28-27-20)9-15(24)10-17(18)29-34-21/h3-6,9-10,12,19,21,29,32H,7-8,11H2,1-2H3,(H,28,33)
InChIKeyZEVTXYDRCUDGBF-UHFFFAOYSA-N
XLogP1.94
TPSA121.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[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 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The IUPAC name of 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one (CID 71269765) is 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one.
What is the SMILES notation for 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The canonical SMILES for 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one is CN(C)Cc1ccc(C2ONc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ncnn2CCO)cc1.
What is the InChIKey of 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
The InChIKey is ZEVTXYDRCUDGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O3/c1-30(2)11-13-3-5-14(6-4-13)21-19(22-25-12-26-31(22)7-8-32)20-18-16(23(33)28-27-20)9-15(24)10-17(18)29-34-21/h3-6,9-10,12,19,21,29,32H,7-8,11H2,1-2H3,(H,28,33).
What are the key properties of 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one?
12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one has a molecular weight of 465.49 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[(dimethylamino)methyl]phenyl]-7-fluoro-13-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-11-oxa-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),6,8-tetraen-4-one is sourced from PubChem (CID 71269765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).