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

C21H21FN2O2 — CID 7453487

IUPAC1-[(3R,3aS)-3-(3-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C21H21FN2O2/c1-3-19(25)24-21(14-5-4-6-15(22)11-14)17-10-8-13-7-9-16(26-2)12-18(13)20(17)23-24/h4-7,9,11-12,17,21H,3,8,10H2,1-2H3/t17-,21+/m1/s1
InChIKeyDFEJTKMRGYGWSZ-UTKZUKDTSA-N
MW352.41 g/mol
LogP4.09
Rot. Bonds3

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

1-[(3R,3aS)-3-(3-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one (PubChem CID 7453487) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-[(3R,3aS)-3-(3-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,3aS)-3-(3-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
PubChem CID7453487
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name1-[(3R,3aS)-3-(3-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C21H21FN2O2/c1-3-19(25)24-21(14-5-4-6-15(22)11-14)17-10-8-13-7-9-16(26-2)12-18(13)20(17)23-24/h4-7,9,11-12,17,21H,3,8,10H2,1-2H3/t17-,21+/m1/s1
InChIKeyDFEJTKMRGYGWSZ-UTKZUKDTSA-N
XLogP4.09
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS)-3-(3-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one?
The IUPAC name of 1-[(3R,3aS)-3-(3-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one (CID 7453487) is 1-[(3R,3aS)-3-(3-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[(3R,3aS)-3-(3-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one?
The canonical SMILES for 1-[(3R,3aS)-3-(3-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one is CCC(=O)N1N=C2c3cc(OC)ccc3CC[C@H]2[C@@H]1c1cccc(F)c1.
What is the InChIKey of 1-[(3R,3aS)-3-(3-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one?
The InChIKey is DFEJTKMRGYGWSZ-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-3-19(25)24-21(14-5-4-6-15(22)11-14)17-10-8-13-7-9-16(26-2)12-18(13)20(17)23-24/h4-7,9,11-12,17,21H,3,8,10H2,1-2H3/t17-,21+/m1/s1.
What are the key properties of 1-[(3R,3aS)-3-(3-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one?
1-[(3R,3aS)-3-(3-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one has a molecular weight of 352.41 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS)-3-(3-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one is sourced from PubChem (CID 7453487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).