1-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2H-indazol-3-one

C16H19N3O2 — CID 67082103

IUPAC1-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2H-indazol-3-one
SMILESO=C(N1CC2CCCCC2C1)n1[nH]c(=O)c2ccccc21
InChIInChI=1S/C16H19N3O2/c20-15-13-7-3-4-8-14(13)19(17-15)16(21)18-9-11-5-1-2-6-12(11)10-18/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,17,20)
InChIKeyDYSDVWHRZXZNRE-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.42
Rot. Bonds

About 1-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2H-indazol-3-one

1-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2H-indazol-3-one (PubChem CID 67082103) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2H-indazol-3-one.

Molecular Properties

Compound Name1-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2H-indazol-3-one
PubChem CID67082103
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2H-indazol-3-one
SMILESO=C(N1CC2CCCCC2C1)n1[nH]c(=O)c2ccccc21
InChIInChI=1S/C16H19N3O2/c20-15-13-7-3-4-8-14(13)19(17-15)16(21)18-9-11-5-1-2-6-12(11)10-18/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,17,20)
InChIKeyDYSDVWHRZXZNRE-UHFFFAOYSA-N
XLogP2.42
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2H-indazol-3-one?
The IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2H-indazol-3-one (CID 67082103) is 1-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2H-indazol-3-one.
What is the SMILES notation for 1-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2H-indazol-3-one?
The canonical SMILES for 1-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2H-indazol-3-one is O=C(N1CC2CCCCC2C1)n1[nH]c(=O)c2ccccc21.
What is the InChIKey of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2H-indazol-3-one?
The InChIKey is DYSDVWHRZXZNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-15-13-7-3-4-8-14(13)19(17-15)16(21)18-9-11-5-1-2-6-12(11)10-18/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,17,20).
What are the key properties of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2H-indazol-3-one?
1-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2H-indazol-3-one has a molecular weight of 285.35 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2H-indazol-3-one is sourced from PubChem (CID 67082103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).