(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C117H97F3N20O7 — CID 160523235

About (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 160523235) has the molecular formula C117H97F3N20O7 and a molecular weight of 1952.19 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• PubChem CID: 160523235
• Molecular Formula: C117H97F3N20O7
• Molecular Weight: 1952.19 g/mol
• Exact Mass: 1950.78
• IUPAC Name: (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(-c4ccncn4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(-c4nc(C)no4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(-c4noc(C)n4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4nc(C)no4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C30H24FN5O.2C29H24FN5O2.C29H25N5O2/c1-18-23-13-12-22-27(21-6-4-5-7-24(21)31)35-36(29(22)30(23,2)16-26(32-3)28(18)37)20-10-8-19(9-11-20)25-14-15-33-17-34-25;1-16-22-14-13-21-25(20-7-5-6-8-23(20)30)33-35(27(21)29(22,3)15-24(31-4)26(16)36)19-11-9-18(10-12-19)28-32-17(2)37-34-28;1-16-22-14-13-21-25(20-7-5-6-8-23(20)30)33-35(27(21)29(22,3)15-24(31-4)26(16)36)19-11-9-18(10-12-19)28-32-17(2)34-37-28;1-17-23-15-14-22-25(28-31-18(2)33-36-28)32-34(27(22)29(23,3)16-24(30-4)26(17)35)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h4-11,14-18,23H,12-13H2,1-2H3;2*5-12,15-16,22H,13-14H2,1-3H3;5-13,16-17,23H,14-15H2,1-3H3/t18-,23-,30-;2*16-,22-,29-;17-,23-,29-/m1111/s1
• InChIKey: QUOCEMDNJHTWOV-WMGJXBNUSA-N
• XLogP: 23.48
• TPSA: 299.54 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1952.19
LogP ≤ 5	23.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The IUPAC name of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 160523235) is (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

What is the SMILES notation for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The canonical SMILES for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(-c4ccncn4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(-c4nc(C)no4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3ccc(-c4noc(C)n4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4nc(C)no4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The InChIKey is QUOCEMDNJHTWOV-WMGJXBNUSA-N. The full InChI is InChI=1S/C30H24FN5O.2C29H24FN5O2.C29H25N5O2/c1-18-23-13-12-22-27(21-6-4-5-7-24(21)31)35-36(29(22)30(23,2)16-26(32-3)28(18)37)20-10-8-19(9-11-20)25-14-15-33-17-34-25;1-16-22-14-13-21-25(20-7-5-6-8-23(20)30)33-35(27(21)29(22,3)15-24(31-4)26(16)36)19-11-9-18(10-12-19)28-32-17(2)37-34-28;1-16-22-14-13-21-25(20-7-5-6-8-23(20)30)33-35(27(21)29(22,3)15-24(31-4)26(16)36)19-11-9-18(10-12-19)28-32-17(2)34-37-28;1-17-23-15-14-22-25(28-31-18(2)33-36-28)32-34(27(22)29(23,3)16-24(30-4)26(17)35)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h4-11,14-18,23H,12-13H2,1-2H3;2*5-12,15-16,22H,13-14H2,1-3H3;5-13,16-17,23H,14-15H2,1-3H3/t18-,23-,30-;2*16-,22-,29-;17-,23-,29-/m1111/s1.

What are the key properties of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 1952.19 g/mol, XLogP of 23.48, 12 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 160523235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).