(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-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-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(4-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C118H103FN22O7 — CID 158701682

About (5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-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-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(4-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-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-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(4-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 158701682) has the molecular formula C118H103FN22O7 and a molecular weight of 1960.27 g/mol. Its IUPAC name is (5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-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-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(4-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-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-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(4-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• PubChem CID: 158701682
• Molecular Formula: C118H103FN22O7
• Molecular Weight: 1960.27 g/mol
• Exact Mass: 1958.84
• IUPAC Name: (5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-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-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(4-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccc(C)cc4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccc(C)cc4)nn3-c3ccc(-c4nc(C)no4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4nc(C)no4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4nc(C)no4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C32H27FN4O.C30H27N5O2.C28H25N7O2.C28H24N6O2/c1-19-5-7-22(8-6-19)29-26-13-14-27-20(2)30(38)28(34-4)16-32(27,3)31(26)37(36-29)25-11-9-21(10-12-25)23-15-24(33)18-35-17-23;1-17-6-8-20(9-7-17)26-23-14-15-24-18(2)27(36)25(31-5)16-30(24,4)28(23)35(33-26)22-12-10-21(11-13-22)29-32-19(3)34-37-29;1-15-12-19(14-30-32-15)18-6-8-20(9-7-18)35-26-21(24(33-35)27-31-17(3)34-37-27)10-11-22-16(2)25(36)23(29-5)13-28(22,26)4;1-16-22-12-11-21-24(19-6-5-13-30-15-19)32-34(26(21)28(22,3)14-23(29-4)25(16)35)20-9-7-18(8-10-20)27-31-17(2)33-36-27/h5-12,15-18,20,27H,13-14H2,1-3H3;6-13,16,18,24H,14-15H2,1-4H3;6-9,12-14,16,22H,10-11H2,1-4H3;5-10,13-16,22H,11-12H2,1-3H3/t20-,27-,32-;18-,24-,30-;2*16-,22-,28-/m1111/s1
• InChIKey: IHPSZAPEGBSMGZ-UYMCKRGTSA-N
• XLogP: 22.91
• TPSA: 325.32 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1960.27
LogP ≤ 5	22.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

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)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-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-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(4-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The IUPAC name of (5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-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-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(4-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 158701682) is (5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-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-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(4-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

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

The canonical SMILES for (5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-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-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(4-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccc(C)cc4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccc(C)cc4)nn3-c3ccc(-c4nc(C)no4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4nc(C)no4)cc3)CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4nc(C)no4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.

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

The InChIKey is IHPSZAPEGBSMGZ-UYMCKRGTSA-N. The full InChI is InChI=1S/C32H27FN4O.C30H27N5O2.C28H25N7O2.C28H24N6O2/c1-19-5-7-22(8-6-19)29-26-13-14-27-20(2)30(38)28(34-4)16-32(27,3)31(26)37(36-29)25-11-9-21(10-12-25)23-15-24(33)18-35-17-23;1-17-6-8-20(9-7-17)26-23-14-15-24-18(2)27(36)25(31-5)16-30(24,4)28(23)35(33-26)22-12-10-21(11-13-22)29-32-19(3)34-37-29;1-15-12-19(14-30-32-15)18-6-8-20(9-7-18)35-26-21(24(33-35)27-31-17(3)34-37-27)10-11-22-16(2)25(36)23(29-5)13-28(22,26)4;1-16-22-12-11-21-24(19-6-5-13-30-15-19)32-34(26(21)28(22,3)14-23(29-4)25(16)35)20-9-7-18(8-10-20)27-31-17(2)33-36-27/h5-12,15-18,20,27H,13-14H2,1-3H3;6-13,16,18,24H,14-15H2,1-4H3;6-9,12-14,16,22H,10-11H2,1-4H3;5-10,13-16,22H,11-12H2,1-3H3/t20-,27-,32-;18-,24-,30-;2*16-,22-,28-/m1111/s1.

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

(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-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-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(4-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 1960.27 g/mol, XLogP of 22.91, 12 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-8-isocyano-6,9a-dimethyl-3-(4-methylphenyl)-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-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(4-methylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 158701682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).