(5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-[(4-methylphenyl)methyl]-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C₁₄₉H₁₆₀FN₁₅O₆ — CID 158526315

About (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-[(4-methylphenyl)methyl]-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

(5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-[(4-methylphenyl)methyl]-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 158526315) has the molecular formula C₁₄₉H₁₆₀FN₁₅O₆ and a molecular weight of 2276.02 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-[(4-methylphenyl)methyl]-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-[(4-methylphenyl)methyl]-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
• PubChem CID: 158526315
• Molecular Formula: C₁₄₉H₁₆₀FN₁₅O₆
• Molecular Weight: 2276.02 g/mol
• Exact Mass: 2274.27
• IUPAC Name: (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-[(4-methylphenyl)methyl]-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(CCC)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(CCOCc4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(Cc4ccc(C)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(Cc4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(Cc4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C32H35N3O2.C31H33N3O.C30H30FN3O.C30H31N3O.C26H31N3O/c1-21(2)24-11-13-25(14-12-24)31-34-30-28(35(31)17-18-37-20-23-9-7-6-8-10-23)16-15-26-22(3)29(36)27(33-5)19-32(26,30)4;1-19(2)23-11-13-24(14-12-23)30-33-29-27(34(30)18-22-9-7-20(3)8-10-22)16-15-25-21(4)28(35)26(32-6)17-31(25,29)5;1-18(2)20-10-12-21(13-11-20)29-33-28-26(34(29)17-22-8-6-7-9-24(22)31)15-14-23-19(3)27(35)25(32-5)16-30(23,28)4;1-19(2)22-11-13-23(14-12-22)29-32-28-26(33(29)18-21-9-7-6-8-10-21)16-15-24-20(3)27(34)25(31-5)17-30(24,28)4;1-7-14-29-22-13-12-20-17(4)23(30)21(27-6)15-26(20,5)24(22)28-25(29)19-10-8-18(9-11-19)16(2)3/h6-14,19,21-22,26H,15-18,20H2,1-4H3;7-14,17,19,21,25H,15-16,18H2,1-5H3;6-13,16,18-19,23H,14-15,17H2,1-4H3;6-14,17,19-20,24H,15-16,18H2,1-4H3;8-11,15-17,20H,7,12-14H2,1-5H3/t22-,26-,32-;21-,25-,31-;19-,23-,30-;20-,24-,30-;17-,20-,26-/m11111/s1
• InChIKey: HMVCORPQIXBKMZ-KHMWJOOJSA-N
• XLogP: 32.80
• TPSA: 205.48 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2276.02
LogP ≤ 5	32.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-[(4-methylphenyl)methyl]-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The IUPAC name of (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-[(4-methylphenyl)methyl]-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 158526315) is (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-[(4-methylphenyl)methyl]-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

What is the SMILES notation for (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-[(4-methylphenyl)methyl]-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The canonical SMILES for (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-[(4-methylphenyl)methyl]-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(CCC)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(CCOCc4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(Cc4ccc(C)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(Cc4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(Cc4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-[(4-methylphenyl)methyl]-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The InChIKey is HMVCORPQIXBKMZ-KHMWJOOJSA-N. The full InChI is InChI=1S/C32H35N3O2.C31H33N3O.C30H30FN3O.C30H31N3O.C26H31N3O/c1-21(2)24-11-13-25(14-12-24)31-34-30-28(35(31)17-18-37-20-23-9-7-6-8-10-23)16-15-26-22(3)29(36)27(33-5)19-32(26,30)4;1-19(2)23-11-13-24(14-12-23)30-33-29-27(34(30)18-22-9-7-20(3)8-10-22)16-15-25-21(4)28(35)26(32-6)17-31(25,29)5;1-18(2)20-10-12-21(13-11-20)29-33-28-26(34(29)17-22-8-6-7-9-24(22)31)15-14-23-19(3)27(35)25(32-5)16-30(23,28)4;1-19(2)22-11-13-23(14-12-22)29-32-28-26(33(29)18-21-9-7-6-8-10-21)16-15-24-20(3)27(34)25(31-5)17-30(24,28)4;1-7-14-29-22-13-12-20-17(4)23(30)21(27-6)15-26(20,5)24(22)28-25(29)19-10-8-18(9-11-19)16(2)3/h6-14,19,21-22,26H,15-18,20H2,1-4H3;7-14,17,19,21,25H,15-16,18H2,1-5H3;6-13,16,18-19,23H,14-15,17H2,1-4H3;6-14,17,19-20,24H,15-16,18H2,1-4H3;8-11,15-17,20H,7,12-14H2,1-5H3/t22-,26-,32-;21-,25-,31-;19-,23-,30-;20-,24-,30-;17-,20-,26-/m11111/s1.

What are the key properties of (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-[(4-methylphenyl)methyl]-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

(5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-[(4-methylphenyl)methyl]-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 2276.02 g/mol, XLogP of 32.80, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-3-benzyl-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-[(2-fluorophenyl)methyl]-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-[(4-methylphenyl)methyl]-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-propyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 158526315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158526315 — identifiers, structure, computed properties (public domain)

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