(5aR,7R,9aR)-1-(2-fluorophenyl)-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[g]indazol-7-ol

C18H21FN2O — CID 164676242

IUPAC(5aR,7R,9aR)-1-(2-fluorophenyl)-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[g]indazol-7-ol
SMILESC[C@@]12CC[C@@H](O)C[C@H]1CCc1cnn(-c3ccccc3F)c12
InChIInChI=1S/C18H21FN2O/c1-18-9-8-14(22)10-13(18)7-6-12-11-20-21(17(12)18)16-5-3-2-4-15(16)19/h2-5,11,13-14,22H,6-10H2,1H3/t13-,14-,18-/m1/s1
InChIKeyDBSGXCMDTJDCDK-HBUWYVDXSA-N
MW300.38 g/mol
LogP3.38
Rot. Bonds1

About (5aR,7R,9aR)-1-(2-fluorophenyl)-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[g]indazol-7-ol

(5aR,7R,9aR)-1-(2-fluorophenyl)-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[g]indazol-7-ol (PubChem CID 164676242) has the molecular formula C18H21FN2O and a molecular weight of 300.38 g/mol. Its IUPAC name is (5aR,7R,9aR)-1-(2-fluorophenyl)-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[g]indazol-7-ol.

Molecular Properties

Compound Name(5aR,7R,9aR)-1-(2-fluorophenyl)-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[g]indazol-7-ol
PubChem CID164676242
Molecular FormulaC18H21FN2O
Molecular Weight300.38 g/mol
Exact Mass300.16
IUPAC Name(5aR,7R,9aR)-1-(2-fluorophenyl)-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[g]indazol-7-ol
SMILESC[C@@]12CC[C@@H](O)C[C@H]1CCc1cnn(-c3ccccc3F)c12
InChIInChI=1S/C18H21FN2O/c1-18-9-8-14(22)10-13(18)7-6-12-11-20-21(17(12)18)16-5-3-2-4-15(16)19/h2-5,11,13-14,22H,6-10H2,1H3/t13-,14-,18-/m1/s1
InChIKeyDBSGXCMDTJDCDK-HBUWYVDXSA-N
XLogP3.38
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aR,7R,9aR)-1-(2-fluorophenyl)-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[g]indazol-7-ol?
The IUPAC name of (5aR,7R,9aR)-1-(2-fluorophenyl)-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[g]indazol-7-ol (CID 164676242) is (5aR,7R,9aR)-1-(2-fluorophenyl)-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[g]indazol-7-ol.
What is the SMILES notation for (5aR,7R,9aR)-1-(2-fluorophenyl)-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[g]indazol-7-ol?
The canonical SMILES for (5aR,7R,9aR)-1-(2-fluorophenyl)-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[g]indazol-7-ol is C[C@@]12CC[C@@H](O)C[C@H]1CCc1cnn(-c3ccccc3F)c12.
What is the InChIKey of (5aR,7R,9aR)-1-(2-fluorophenyl)-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[g]indazol-7-ol?
The InChIKey is DBSGXCMDTJDCDK-HBUWYVDXSA-N. The full InChI is InChI=1S/C18H21FN2O/c1-18-9-8-14(22)10-13(18)7-6-12-11-20-21(17(12)18)16-5-3-2-4-15(16)19/h2-5,11,13-14,22H,6-10H2,1H3/t13-,14-,18-/m1/s1.
What are the key properties of (5aR,7R,9aR)-1-(2-fluorophenyl)-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[g]indazol-7-ol?
(5aR,7R,9aR)-1-(2-fluorophenyl)-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[g]indazol-7-ol has a molecular weight of 300.38 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,7R,9aR)-1-(2-fluorophenyl)-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[g]indazol-7-ol is sourced from PubChem (CID 164676242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).