(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C141H133F5N18O6 — CID 160878267

About (5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 160878267) has the molecular formula C141H133F5N18O6 and a molecular weight of 2270.72 g/mol. Its IUPAC name is (5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
• PubChem CID: 160878267
• Molecular Formula: C141H133F5N18O6
• Molecular Weight: 2270.72 g/mol
• Exact Mass: 2269.06
• IUPAC Name: (5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(N(C)C)cc4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5ccccc5)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cnc(C(C)C)nc4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(C4CCOCC4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C32H26FN3O.C29H28FN3O.C28H27FN4O.C27H26FN5O.C25H26FN3O2/c1-20-26-15-16-28-30(32(26,2)19-27(34-3)29(20)37)35-31(36(28)25-14-8-13-24(33)18-25)23-12-7-11-22(17-23)21-9-5-4-6-10-21;1-17(2)19-9-11-20(12-10-19)28-32-27-25(33(28)22-8-6-7-21(30)15-22)14-13-23-18(3)26(34)24(31-5)16-29(23,27)4;1-17-22-13-14-24-26(28(22,2)16-23(30-3)25(17)34)31-27(18-9-11-20(12-10-18)32(4)5)33(24)21-8-6-7-19(29)15-21;1-15(2)25-30-13-17(14-31-25)26-32-24-22(33(26)19-8-6-7-18(28)11-19)10-9-20-16(3)23(34)21(29-5)12-27(20,24)4;1-15-19-7-8-21-23(25(19,2)14-20(27-3)22(15)30)28-24(16-9-11-31-12-10-16)29(21)18-6-4-5-17(26)13-18/h4-14,17-20,26H,15-16H2,1-2H3;6-12,15-18,23H,13-14H2,1-4H3;6-12,15-17,22H,13-14H2,1-2,4-5H3;6-8,11-16,20H,9-10H2,1-4H3;4-6,13-16,19H,7-12H2,1-2H3/t20-,26-,32-;18-,23-,29-;17-,22-,28-;16-,20-,27-;15-,19-,25-/m11111/s1
• InChIKey: SMRODTZVIBMQDR-DDPXADOYSA-N
• XLogP: 29.60
• TPSA: 234.50 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2270.72
LogP ≤ 5	29.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The IUPAC name of (5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 160878267) is (5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

What is the SMILES notation for (5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The canonical SMILES for (5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(N(C)C)cc4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5ccccc5)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cnc(C(C)C)nc4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(C4CCOCC4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

The InChIKey is SMRODTZVIBMQDR-DDPXADOYSA-N. The full InChI is InChI=1S/C32H26FN3O.C29H28FN3O.C28H27FN4O.C27H26FN5O.C25H26FN3O2/c1-20-26-15-16-28-30(32(26,2)19-27(34-3)29(20)37)35-31(36(28)25-14-8-13-24(33)18-25)23-12-7-11-22(17-23)21-9-5-4-6-10-21;1-17(2)19-9-11-20(12-10-19)28-32-27-25(33(28)22-8-6-7-21(30)15-22)14-13-23-18(3)26(34)24(31-5)16-29(23,27)4;1-17-22-13-14-24-26(28(22,2)16-23(30-3)25(17)34)31-27(18-9-11-20(12-10-18)32(4)5)33(24)21-8-6-7-19(29)15-21;1-15(2)25-30-13-17(14-31-25)26-32-24-22(33(26)19-8-6-7-18(28)11-19)10-9-20-16(3)23(34)21(29-5)12-27(20,24)4;1-15-19-7-8-21-23(25(19,2)14-20(27-3)22(15)30)28-24(16-9-11-31-12-10-16)29(21)18-6-4-5-17(26)13-18/h4-14,17-20,26H,15-16H2,1-2H3;6-12,15-18,23H,13-14H2,1-4H3;6-12,15-17,22H,13-14H2,1-2,4-5H3;6-8,11-16,20H,9-10H2,1-4H3;4-6,13-16,19H,7-12H2,1-2H3/t20-,26-,32-;18-,23-,29-;17-,22-,28-;16-,20-,27-;15-,19-,25-/m11111/s1.

What are the key properties of (5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?

(5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 2270.72 g/mol, XLogP of 29.60, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-2-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(oxan-4-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(2-propan-2-ylpyrimidin-5-yl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 160878267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).