3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-(2-fluorophenyl)-1H-pyrrole-2,5-diol

C21H17FN2O2 — CID 91225257

IUPAC3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-(2-fluorophenyl)-1H-pyrrole-2,5-diol
SMILESOc1[nH]c(O)c(C2CCc3cccc4ccn2c34)c1-c1ccccc1F
InChIInChI=1S/C21H17FN2O2/c22-15-7-2-1-6-14(15)17-18(21(26)23-20(17)25)16-9-8-12-4-3-5-13-10-11-24(16)19(12)13/h1-7,10-11,16,23,25-26H,8-9H2
InChIKeyBKBCQYDUSLPUDG-UHFFFAOYSA-N
MW348.38 g/mol
LogP4.72
Rot. Bonds2

About 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-(2-fluorophenyl)-1H-pyrrole-2,5-diol

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-(2-fluorophenyl)-1H-pyrrole-2,5-diol (PubChem CID 91225257) has the molecular formula C21H17FN2O2 and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-(2-fluorophenyl)-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-(2-fluorophenyl)-1H-pyrrole-2,5-diol
PubChem CID91225257
Molecular FormulaC21H17FN2O2
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-(2-fluorophenyl)-1H-pyrrole-2,5-diol
SMILESOc1[nH]c(O)c(C2CCc3cccc4ccn2c34)c1-c1ccccc1F
InChIInChI=1S/C21H17FN2O2/c22-15-7-2-1-6-14(15)17-18(21(26)23-20(17)25)16-9-8-12-4-3-5-13-10-11-24(16)19(12)13/h1-7,10-11,16,23,25-26H,8-9H2
InChIKeyBKBCQYDUSLPUDG-UHFFFAOYSA-N
XLogP4.72
TPSA61.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-(2-fluorophenyl)-1H-pyrrole-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-(2-fluorophenyl)-1H-pyrrole-2,5-diol?
The IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-(2-fluorophenyl)-1H-pyrrole-2,5-diol (CID 91225257) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-(2-fluorophenyl)-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-(2-fluorophenyl)-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-(2-fluorophenyl)-1H-pyrrole-2,5-diol is Oc1[nH]c(O)c(C2CCc3cccc4ccn2c34)c1-c1ccccc1F.
What is the InChIKey of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-(2-fluorophenyl)-1H-pyrrole-2,5-diol?
The InChIKey is BKBCQYDUSLPUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2/c22-15-7-2-1-6-14(15)17-18(21(26)23-20(17)25)16-9-8-12-4-3-5-13-10-11-24(16)19(12)13/h1-7,10-11,16,23,25-26H,8-9H2.
What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-(2-fluorophenyl)-1H-pyrrole-2,5-diol?
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-(2-fluorophenyl)-1H-pyrrole-2,5-diol has a molecular weight of 348.38 g/mol, XLogP of 4.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl)-4-(2-fluorophenyl)-1H-pyrrole-2,5-diol is sourced from PubChem (CID 91225257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).