N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]butanamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]cyclopropanecarboxamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide

C97H110F4N12O4 — CID 162049178

About N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]butanamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]cyclopropanecarboxamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide

N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]butanamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]cyclopropanecarboxamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide (PubChem CID 162049178) has the molecular formula C97H110F4N12O4 and a molecular weight of 1584.02 g/mol. Its IUPAC name is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]butanamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]cyclopropanecarboxamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]butanamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]cyclopropanecarboxamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide
• PubChem CID: 162049178
• Molecular Formula: C97H110F4N12O4
• Molecular Weight: 1584.02 g/mol
• Exact Mass: 1582.87
• IUPAC Name: N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]butanamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]cyclopropanecarboxamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide
• SMILES: C=CCCC(=O)NC[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.CCCC(=O)NC[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CNC(=O)C1CC1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C27H28FN3O.C24H28FN3O.C23H26FN3O.C23H28FN3O/c1-27-16-20-17-30-31(24-12-10-23(28)11-13-24)25(20)15-21(27)8-5-9-22(27)18-29-26(32)14-19-6-3-2-4-7-19;1-3-4-8-23(29)26-16-19-7-5-6-18-13-22-17(14-24(18,19)2)15-27-28(22)21-11-9-20(25)10-12-21;1-23-12-16-13-26-27(20-9-7-19(24)8-10-20)21(16)11-17(23)3-2-4-18(23)14-25-22(28)15-5-6-15;1-3-5-22(28)25-15-18-7-4-6-17-12-21-16(13-23(17,18)2)14-26-27(21)20-10-8-19(24)9-11-20/h2-4,6-7,10-13,15,17,22H,5,8-9,14,16,18H2,1H3,(H,29,32);3,9-13,15,19H,1,4-8,14,16H2,2H3,(H,26,29);7-11,13,15,18H,2-6,12,14H2,1H3,(H,25,28);8-12,14,18H,3-7,13,15H2,1-2H3,(H,25,28)/t22-,27+;19-,24+;2*18-,23+/m1111/s1
• InChIKey: YYHZPWXMRTWWPY-VZKVUZSDSA-N
• XLogP: 18.91
• TPSA: 187.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1584.02
LogP ≤ 5	18.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]butanamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]cyclopropanecarboxamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide?

The IUPAC name of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]butanamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]cyclopropanecarboxamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide (CID 162049178) is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]butanamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]cyclopropanecarboxamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide.

What is the SMILES notation for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]butanamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]cyclopropanecarboxamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide?

The canonical SMILES for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]butanamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]cyclopropanecarboxamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide is C=CCCC(=O)NC[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.CCCC(=O)NC[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CNC(=O)C1CC1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CNC(=O)Cc1ccccc1.

What is the InChIKey of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]butanamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]cyclopropanecarboxamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide?

The InChIKey is YYHZPWXMRTWWPY-VZKVUZSDSA-N. The full InChI is InChI=1S/C27H28FN3O.C24H28FN3O.C23H26FN3O.C23H28FN3O/c1-27-16-20-17-30-31(24-12-10-23(28)11-13-24)25(20)15-21(27)8-5-9-22(27)18-29-26(32)14-19-6-3-2-4-7-19;1-3-4-8-23(29)26-16-19-7-5-6-18-13-22-17(14-24(18,19)2)15-27-28(22)21-11-9-20(25)10-12-21;1-23-12-16-13-26-27(20-9-7-19(24)8-10-20)21(16)11-17(23)3-2-4-18(23)14-25-22(28)15-5-6-15;1-3-5-22(28)25-15-18-7-4-6-17-12-21-16(13-23(17,18)2)14-26-27(21)20-10-8-19(24)9-11-20/h2-4,6-7,10-13,15,17,22H,5,8-9,14,16,18H2,1H3,(H,29,32);3,9-13,15,19H,1,4-8,14,16H2,2H3,(H,26,29);7-11,13,15,18H,2-6,12,14H2,1H3,(H,25,28);8-12,14,18H,3-7,13,15H2,1-2H3,(H,25,28)/t22-,27+;19-,24+;2*18-,23+/m1111/s1.

What are the key properties of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]butanamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]cyclopropanecarboxamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide?

N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]butanamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]cyclopropanecarboxamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide has a molecular weight of 1584.02 g/mol, XLogP of 18.91, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]butanamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]cyclopropanecarboxamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide;N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 162049178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).