(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid

C19H19FN2O2 — CID 10449050

IUPAC(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)O
InChIInChI=1S/C19H19FN2O2/c1-19-10-12-11-21-22(15-7-5-14(20)6-8-15)17(12)9-13(19)3-2-4-16(19)18(23)24/h5-9,11,16H,2-4,10H2,1H3,(H,23,24)/t16-,19+/m1/s1
InChIKeyXTADRTWQZOAQFT-APWZRJJASA-N
MW326.37 g/mol
LogP3.84
Rot. Bonds2

About (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid

(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid (PubChem CID 10449050) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid.

Molecular Properties

Compound Name(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid
PubChem CID10449050
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)O
InChIInChI=1S/C19H19FN2O2/c1-19-10-12-11-21-22(15-7-5-14(20)6-8-15)17(12)9-13(19)3-2-4-16(19)18(23)24/h5-9,11,16H,2-4,10H2,1H3,(H,23,24)/t16-,19+/m1/s1
InChIKeyXTADRTWQZOAQFT-APWZRJJASA-N
XLogP3.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid?
The IUPAC name of (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid (CID 10449050) is (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid.
What is the SMILES notation for (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid?
The canonical SMILES for (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)O.
What is the InChIKey of (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid?
The InChIKey is XTADRTWQZOAQFT-APWZRJJASA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-19-10-12-11-21-22(15-7-5-14(20)6-8-15)17(12)9-13(19)3-2-4-16(19)18(23)24/h5-9,11,16H,2-4,10H2,1H3,(H,23,24)/t16-,19+/m1/s1.
What are the key properties of (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid?
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid is sourced from PubChem (CID 10449050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).