1-[(3R,3aR)-3-(4-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone

C20H19FN2O2 — CID 747805

IUPAC1-[(3R,3aR)-3-(4-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCOc1ccc2c(c1)C1=NN(C(C)=O)[C@@H](c3ccc(F)cc3)[C@H]1CC2
InChIInChI=1S/C20H19FN2O2/c1-12(24)23-20(14-3-7-15(21)8-4-14)17-10-6-13-5-9-16(25-2)11-18(13)19(17)22-23/h3-5,7-9,11,17,20H,6,10H2,1-2H3/t17-,20-/m0/s1
InChIKeyNZVASBWFMHOING-PXNSSMCTSA-N
MW338.38 g/mol
LogP3.70
Rot. Bonds2

About 1-[(3R,3aR)-3-(4-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone

1-[(3R,3aR)-3-(4-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (PubChem CID 747805) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-[(3R,3aR)-3-(4-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aR)-3-(4-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
PubChem CID747805
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name1-[(3R,3aR)-3-(4-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCOc1ccc2c(c1)C1=NN(C(C)=O)[C@@H](c3ccc(F)cc3)[C@H]1CC2
InChIInChI=1S/C20H19FN2O2/c1-12(24)23-20(14-3-7-15(21)8-4-14)17-10-6-13-5-9-16(25-2)11-18(13)19(17)22-23/h3-5,7-9,11,17,20H,6,10H2,1-2H3/t17-,20-/m0/s1
InChIKeyNZVASBWFMHOING-PXNSSMCTSA-N
XLogP3.70
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR)-3-(4-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The IUPAC name of 1-[(3R,3aR)-3-(4-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (CID 747805) is 1-[(3R,3aR)-3-(4-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aR)-3-(4-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R,3aR)-3-(4-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is COc1ccc2c(c1)C1=NN(C(C)=O)[C@@H](c3ccc(F)cc3)[C@H]1CC2.
What is the InChIKey of 1-[(3R,3aR)-3-(4-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The InChIKey is NZVASBWFMHOING-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H19FN2O2/c1-12(24)23-20(14-3-7-15(21)8-4-14)17-10-6-13-5-9-16(25-2)11-18(13)19(17)22-23/h3-5,7-9,11,17,20H,6,10H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of 1-[(3R,3aR)-3-(4-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
1-[(3R,3aR)-3-(4-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone has a molecular weight of 338.38 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR)-3-(4-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is sourced from PubChem (CID 747805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).