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

C52H54F2N6O3 — CID 160688348

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

(4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;phenylmethanamine (PubChem CID 160688348) has the molecular formula C52H54F2N6O3 and a molecular weight of 849.04 g/mol. Its IUPAC name is (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;phenylmethanamine.

Molecular Properties

• Compound Name: (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;phenylmethanamine
• PubChem CID: 160688348
• Molecular Formula: C52H54F2N6O3
• Molecular Weight: 849.04 g/mol
• Exact Mass: 848.42
• IUPAC Name: (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;phenylmethanamine
• SMILES: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)NCc1ccccc1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)O.NCc1ccccc1
• InChI: InChI=1S/C26H26FN3O.C19H19FN2O2.C7H9N/c1-26-15-19-17-29-30(22-12-10-21(27)11-13-22)24(19)14-20(26)8-5-9-23(26)25(31)28-16-18-6-3-2-4-7-18;1-19-10-12-11-21-22(15-7-5-14(20)6-8-15)17(12)9-13(19)3-2-4-16(19)18(23)24;8-6-7-4-2-1-3-5-7/h2-4,6-7,10-14,17,23H,5,8-9,15-16H2,1H3,(H,28,31);5-9,11,16H,2-4,10H2,1H3,(H,23,24);1-5H,6,8H2/t23-,26+;16-,19+;/m11./s1
• InChIKey: RPBOHFPRPXTERI-KVKWKASFSA-N
• XLogP: 10.06
• TPSA: 128.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.04
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;phenylmethanamine?

The IUPAC name of (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;phenylmethanamine (CID 160688348) is (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;phenylmethanamine.

What is the SMILES notation for (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;phenylmethanamine?

The canonical SMILES for (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;phenylmethanamine is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)NCc1ccccc1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(=O)O.NCc1ccccc1.

What is the InChIKey of (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;phenylmethanamine?

The InChIKey is RPBOHFPRPXTERI-KVKWKASFSA-N. The full InChI is InChI=1S/C26H26FN3O.C19H19FN2O2.C7H9N/c1-26-15-19-17-29-30(22-12-10-21(27)11-13-22)24(19)14-20(26)8-5-9-23(26)25(31)28-16-18-6-3-2-4-7-18;1-19-10-12-11-21-22(15-7-5-14(20)6-8-15)17(12)9-13(19)3-2-4-16(19)18(23)24;8-6-7-4-2-1-3-5-7/h2-4,6-7,10-14,17,23H,5,8-9,15-16H2,1H3,(H,28,31);5-9,11,16H,2-4,10H2,1H3,(H,23,24);1-5H,6,8H2/t23-,26+;16-,19+;/m11./s1.

What are the key properties of (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;phenylmethanamine?

(4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;phenylmethanamine has a molecular weight of 849.04 g/mol, XLogP of 10.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;phenylmethanamine is sourced from PubChem (CID 160688348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).