(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

C29H24FN5O2 — CID 156685493

About (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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 156685493) has the molecular formula C29H24FN5O2 and a molecular weight of 493.54 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 156685493
• Molecular Formula: C29H24FN5O2
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.19
• IUPAC Name: (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
• SMILES: [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
• InChI: InChI=1S/C29H24FN5O2/c1-16-22-14-13-21-25(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/h5-12,15-16,22H,13-14H2,1-3H3/t16-,22-,29-/m1/s1
• InChIKey: QMVZXOMEFIRECB-VSUWZMIJSA-N
• XLogP: 5.88
• TPSA: 78.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 156685493) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [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.

What is the InChIKey of (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?

The InChIKey is QMVZXOMEFIRECB-VSUWZMIJSA-N. The full InChI is InChI=1S/C29H24FN5O2/c1-16-22-14-13-21-25(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/h5-12,15-16,22H,13-14H2,1-3H3/t16-,22-,29-/m1/s1.

What are the key properties of (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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 493.54 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 156685493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).