dimethyl 8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,6a,7,11-octahydro-2H-naphtho[5,6-f]indazole-3,4-dicarboxylate

C26H29FN2O4 — CID 142877083

IUPACdimethyl 8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,6a,7,11-octahydro-2H-naphtho[5,6-f]indazole-3,4-dicarboxylate
SMILESCOC(=O)C1CC=C2C(CCC3Cc4c(cnn4-c4ccc(F)cc4)CC23C)C1C(=O)OC
InChIInChI=1S/C26H29FN2O4/c1-26-13-15-14-28-29(18-7-5-17(27)6-8-18)22(15)12-16(26)4-9-19-21(26)11-10-20(24(30)32-2)23(19)25(31)33-3/h5-8,11,14,16,19-20,23H,4,9-10,12-13H2,1-3H3
InChIKeyQEUZCGQPWKNZGE-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.05
Rot. Bonds3

About dimethyl 8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,6a,7,11-octahydro-2H-naphtho[5,6-f]indazole-3,4-dicarboxylate

dimethyl 8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,6a,7,11-octahydro-2H-naphtho[5,6-f]indazole-3,4-dicarboxylate (PubChem CID 142877083) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is dimethyl 8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,6a,7,11-octahydro-2H-naphtho[5,6-f]indazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,6a,7,11-octahydro-2H-naphtho[5,6-f]indazole-3,4-dicarboxylate
PubChem CID142877083
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Namedimethyl 8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,6a,7,11-octahydro-2H-naphtho[5,6-f]indazole-3,4-dicarboxylate
SMILESCOC(=O)C1CC=C2C(CCC3Cc4c(cnn4-c4ccc(F)cc4)CC23C)C1C(=O)OC
InChIInChI=1S/C26H29FN2O4/c1-26-13-15-14-28-29(18-7-5-17(27)6-8-18)22(15)12-16(26)4-9-19-21(26)11-10-20(24(30)32-2)23(19)25(31)33-3/h5-8,11,14,16,19-20,23H,4,9-10,12-13H2,1-3H3
InChIKeyQEUZCGQPWKNZGE-UHFFFAOYSA-N
XLogP4.05
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,6a,7,11-octahydro-2H-naphtho[5,6-f]indazole-3,4-dicarboxylate?
The IUPAC name of dimethyl 8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,6a,7,11-octahydro-2H-naphtho[5,6-f]indazole-3,4-dicarboxylate (CID 142877083) is dimethyl 8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,6a,7,11-octahydro-2H-naphtho[5,6-f]indazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,6a,7,11-octahydro-2H-naphtho[5,6-f]indazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,6a,7,11-octahydro-2H-naphtho[5,6-f]indazole-3,4-dicarboxylate is COC(=O)C1CC=C2C(CCC3Cc4c(cnn4-c4ccc(F)cc4)CC23C)C1C(=O)OC.
What is the InChIKey of dimethyl 8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,6a,7,11-octahydro-2H-naphtho[5,6-f]indazole-3,4-dicarboxylate?
The InChIKey is QEUZCGQPWKNZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-26-13-15-14-28-29(18-7-5-17(27)6-8-18)22(15)12-16(26)4-9-19-21(26)11-10-20(24(30)32-2)23(19)25(31)33-3/h5-8,11,14,16,19-20,23H,4,9-10,12-13H2,1-3H3.
What are the key properties of dimethyl 8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,6a,7,11-octahydro-2H-naphtho[5,6-f]indazole-3,4-dicarboxylate?
dimethyl 8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,6a,7,11-octahydro-2H-naphtho[5,6-f]indazole-3,4-dicarboxylate has a molecular weight of 452.53 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,6a,7,11-octahydro-2H-naphtho[5,6-f]indazole-3,4-dicarboxylate is sourced from PubChem (CID 142877083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).