1-[(3R,3aR)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone

C19H17FN2O — CID 6932210

IUPAC1-[(3R,3aR)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCC(=O)N1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O/c1-12(23)22-19(14-6-9-15(20)10-7-14)17-11-8-13-4-2-3-5-16(13)18(17)21-22/h2-7,9-10,17,19H,8,11H2,1H3/t17-,19-/m0/s1
InChIKeyZDYVODWJRABWDL-HKUYNNGSSA-N
MW308.36 g/mol
LogP3.70
Rot. Bonds1

About 1-[(3R,3aR)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone

1-[(3R,3aR)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (PubChem CID 6932210) has the molecular formula C19H17FN2O and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[(3R,3aR)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aR)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
PubChem CID6932210
Molecular FormulaC19H17FN2O
Molecular Weight308.36 g/mol
Exact Mass308.13
IUPAC Name1-[(3R,3aR)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCC(=O)N1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O/c1-12(23)22-19(14-6-9-15(20)10-7-14)17-11-8-13-4-2-3-5-16(13)18(17)21-22/h2-7,9-10,17,19H,8,11H2,1H3/t17-,19-/m0/s1
InChIKeyZDYVODWJRABWDL-HKUYNNGSSA-N
XLogP3.70
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The IUPAC name of 1-[(3R,3aR)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (CID 6932210) is 1-[(3R,3aR)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aR)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R,3aR)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is CC(=O)N1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(3R,3aR)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The InChIKey is ZDYVODWJRABWDL-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H17FN2O/c1-12(23)22-19(14-6-9-15(20)10-7-14)17-11-8-13-4-2-3-5-16(13)18(17)21-22/h2-7,9-10,17,19H,8,11H2,1H3/t17-,19-/m0/s1.
What are the key properties of 1-[(3R,3aR)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
1-[(3R,3aR)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone has a molecular weight of 308.36 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is sourced from PubChem (CID 6932210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).