(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;bis((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-2-(4-propan-2-ylphenyl)-3-(pyridin-2-ylmethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C121H126FN13O4 — CID 161341930

IUPAC(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;bis((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-2-(4-propan-2-ylphenyl)-3-(pyridin-2-ylmethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[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(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(Cc4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(Cc4ccccn4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/2C31H33N3O.C30H30FN3O.C29H30N4O/c2*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;1-18(2)20-9-11-21(12-10-20)28-32-27-25(33(28)17-22-8-6-7-15-31-22)14-13-23-19(3)26(34)24(30-5)16-29(23,27)4/h2*7-14,17,19,21,25H,15-16,18H2,1-5H3;6-13,16,18-19,23H,14-15,17H2,1-4H3;6-12,15-16,18-19,23H,13-14,17H2,1-4H3/t2*21-,25-,31-;19-,23-,30-;19-,23-,29-/m1111/s1
InChIKeyVMTYDEIZRWPUHL-MDBYGTCZSA-N
MW1845.42 g/mol
LogP26.41
Rot. Bonds16

About (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;bis((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-2-(4-propan-2-ylphenyl)-3-(pyridin-2-ylmethyl)-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;bis((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-2-(4-propan-2-ylphenyl)-3-(pyridin-2-ylmethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 161341930) has the molecular formula C121H126FN13O4 and a molecular weight of 1845.42 g/mol. Its IUPAC name is (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;bis((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-2-(4-propan-2-ylphenyl)-3-(pyridin-2-ylmethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(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;bis((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-2-(4-propan-2-ylphenyl)-3-(pyridin-2-ylmethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
PubChem CID161341930
Molecular FormulaC121H126FN13O4
Molecular Weight1845.42 g/mol
Exact Mass1844.00
IUPAC Name(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;bis((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-2-(4-propan-2-ylphenyl)-3-(pyridin-2-ylmethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[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(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(Cc4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(Cc4ccccn4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/2C31H33N3O.C30H30FN3O.C29H30N4O/c2*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;1-18(2)20-9-11-21(12-10-20)28-32-27-25(33(28)17-22-8-6-7-15-31-22)14-13-23-19(3)26(34)24(30-5)16-29(23,27)4/h2*7-14,17,19,21,25H,15-16,18H2,1-5H3;6-13,16,18-19,23H,14-15,17H2,1-4H3;6-12,15-16,18-19,23H,13-14,17H2,1-4H3/t2*21-,25-,31-;19-,23-,30-;19-,23-,29-/m1111/s1
InChIKeyVMTYDEIZRWPUHL-MDBYGTCZSA-N
XLogP26.41
TPSA169.89 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001845.42
LogP ≤ 526.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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;bis((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-2-(4-propan-2-ylphenyl)-3-(pyridin-2-ylmethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one with MolForge

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Related Compounds

64,72-Diethyl-10,33,64,72-tetraza-3,40-diazoniapentadecacyclo[56.2.2.212,15.228,31.242,45.13,10.117,21.120,23.122,26.133,40.147,51.150,53.152,56.04,9.034,39]hexaheptaconta-1(60),3(76),4,6,8,12(75),13,15(74),17(73),18,20,22,24,26(71),28(70),29,31(69),34,36,38,40(68),42,44,47(65),48,50,52,54,56(63),58,61,66-dotriacontaene-16,27,46,57-tetrone dibromide
CID 44578295
59,67-Diethyl-22,45,59,67-tetraza-19,48-diazoniatridecacyclo[48.2.2.214,17.224,27.240,43.13,7.16,9.18,12.119,22.129,33.132,35.134,38.145,48]octahexaconta-1(52),3(68),4,6,8,10,12(66),14(65),15,17(64),19(63),20,24(62),25,27(61),29(60),30,32,34,36,38(58),40,42,46,48(55),50,53,56-octacosaene-2,13,28,39-tetrone dibromide
CID 44578347
46-Ethyl-22,30,41,46-tetraza-19,33-diazonianonacyclo[33.2.2.214,17.13,7.16,9.18,12.119,22.124,28.130,33]heptatetraconta-1(37),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24,26,28(41),31,33(40),35,38-nonadecaene-2,13-dione dibromide
CID 44578349
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 146814930
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-5-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 147703939
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 148782339
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 149391885
3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile
CID 153375636
(5aR,6R,9aS)-3-(3-fluorophenyl)-2-[3-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 153375637
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 153375656
3-(3-fluorophenyl)-6-methyl-7-oxo-2-(3-pyridin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carboxamide
CID 153375658
(5aR,6R,9aS)-2-(6-cyclopropyl-3-pyridinyl)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 153375680

Frequently Asked Questions

What is the IUPAC name of (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;bis((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-2-(4-propan-2-ylphenyl)-3-(pyridin-2-ylmethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (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;bis((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-2-(4-propan-2-ylphenyl)-3-(pyridin-2-ylmethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 161341930) is (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;bis((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-2-(4-propan-2-ylphenyl)-3-(pyridin-2-ylmethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (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;bis((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-2-(4-propan-2-ylphenyl)-3-(pyridin-2-ylmethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (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;bis((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-2-(4-propan-2-ylphenyl)-3-(pyridin-2-ylmethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [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(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(Cc4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(Cc4ccccn4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (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;bis((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-2-(4-propan-2-ylphenyl)-3-(pyridin-2-ylmethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is VMTYDEIZRWPUHL-MDBYGTCZSA-N. The full InChI is InChI=1S/2C31H33N3O.C30H30FN3O.C29H30N4O/c2*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;1-18(2)20-9-11-21(12-10-20)28-32-27-25(33(28)17-22-8-6-7-15-31-22)14-13-23-19(3)26(34)24(30-5)16-29(23,27)4/h2*7-14,17,19,21,25H,15-16,18H2,1-5H3;6-13,16,18-19,23H,14-15,17H2,1-4H3;6-12,15-16,18-19,23H,13-14,17H2,1-4H3/t2*21-,25-,31-;19-,23-,30-;19-,23-,29-/m1111/s1.
What are the key properties of (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;bis((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-2-(4-propan-2-ylphenyl)-3-(pyridin-2-ylmethyl)-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;bis((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-2-(4-propan-2-ylphenyl)-3-(pyridin-2-ylmethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 1845.42 g/mol, XLogP of 26.41, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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;bis((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-2-(4-propan-2-ylphenyl)-3-(pyridin-2-ylmethyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 161341930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).