(5aR,6R,9aS)-2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)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-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C152H136F3N21O5 — CID 159411982

IUPAC(5aR,6R,9aS)-2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)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-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(-c5ccccc5)cc4)n(-c4cccnc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(-c4cccnc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5cccn5C)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5cnn(C)c5)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(C5=C(C)CN=C5C)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C32H29FN4O.C31H27FN4O.C31H26N4O.C30H26FN5O.C28H28N4O/c1-18-17-35-20(3)28(18)21-8-6-9-22(14-21)31-36-30-27(37(31)24-11-7-10-23(33)15-24)13-12-25-19(2)29(38)26(34-5)16-32(25,30)4;1-19-24-13-14-27-29(31(24,2)18-25(33-3)28(19)37)34-30(36(27)23-11-6-10-22(32)17-23)21-9-5-8-20(16-21)26-12-7-15-35(26)4;1-20-25-15-16-27-29(31(25,2)18-26(32-3)28(20)36)34-30(35(27)24-10-7-17-33-19-24)23-13-11-22(12-14-23)21-8-5-4-6-9-21;1-18-24-11-12-26-28(30(24,2)15-25(32-3)27(18)37)34-29(36(26)23-10-6-9-22(31)14-23)20-8-5-7-19(13-20)21-16-33-35(4)17-21;1-17(2)19-8-10-20(11-9-19)27-31-26-24(32(27)21-7-6-14-30-16-21)13-12-22-18(3)25(33)23(29-5)15-28(22,26)4/h6-11,14-16,19,25H,12-13,17H2,1-4H3;5-12,15-19,24H,13-14H2,1-2,4H3;4-14,17-20,25H,15-16H2,1-2H3;5-10,13-18,24H,11-12H2,1-2,4H3;6-11,14-18,22H,12-13H2,1-4H3/t19-,25-,32-;19-,24-,31-;20-,25-,31-;18-,24-,30-;18-,22-,28-/m11111/s1
InChIKeyLORNUUWIFFIQJW-SWOWQKQYSA-N
MW2393.90 g/mol
LogP31.56
Rot. Bonds15

About (5aR,6R,9aS)-2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)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-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

(5aR,6R,9aS)-2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)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-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 159411982) has the molecular formula C152H136F3N21O5 and a molecular weight of 2393.90 g/mol. Its IUPAC name is (5aR,6R,9aS)-2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)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-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)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-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
PubChem CID159411982
Molecular FormulaC152H136F3N21O5
Molecular Weight2393.90 g/mol
Exact Mass2392.10
IUPAC Name(5aR,6R,9aS)-2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)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-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(-c5ccccc5)cc4)n(-c4cccnc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(-c4cccnc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5cccn5C)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5cnn(C)c5)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(C5=C(C)CN=C5C)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C32H29FN4O.C31H27FN4O.C31H26N4O.C30H26FN5O.C28H28N4O/c1-18-17-35-20(3)28(18)21-8-6-9-22(14-21)31-36-30-27(37(31)24-11-7-10-23(33)15-24)13-12-25-19(2)29(38)26(34-5)16-32(25,30)4;1-19-24-13-14-27-29(31(24,2)18-25(33-3)28(19)37)34-30(36(27)23-11-6-10-22(32)17-23)21-9-5-8-20(16-21)26-12-7-15-35(26)4;1-20-25-15-16-27-29(31(25,2)18-26(32-3)28(20)36)34-30(35(27)24-10-7-17-33-19-24)23-13-11-22(12-14-23)21-8-5-4-6-9-21;1-18-24-11-12-26-28(30(24,2)15-25(32-3)27(18)37)34-29(36(26)23-10-6-9-22(31)14-23)20-8-5-7-19(13-20)21-16-33-35(4)17-21;1-17(2)19-8-10-20(11-9-19)27-31-26-24(32(27)21-7-6-14-30-16-21)13-12-22-18(3)25(33)23(29-5)15-28(22,26)4/h6-11,14-16,19,25H,12-13,17H2,1-4H3;5-12,15-19,24H,13-14H2,1-2,4H3;4-14,17-20,25H,15-16H2,1-2H3;5-10,13-18,24H,11-12H2,1-2,4H3;6-11,14-18,22H,12-13H2,1-4H3/t19-,25-,32-;19-,24-,31-;20-,25-,31-;18-,24-,30-;18-,22-,28-/m11111/s1
InChIKeyLORNUUWIFFIQJW-SWOWQKQYSA-N
XLogP31.56
TPSA257.14 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002393.90
LogP ≤ 531.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (5aR,6R,9aS)-2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)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-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one with MolForge

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Related Compounds

2-cyclopropyl-6-[3-[1-[[2-[5-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-2-methylbenzimidazol-1-yl]-1-fluorocyclopentyl]methyl]pyrazol-4-yl]-5-fluoro-2-pyridinyl]-3H-isoindol-1-one
CID 137388703
3-(3-fluorophenyl)-6-methyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile
CID 153375647
3-(3-fluorophenyl)-6-methyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile
CID 153375698
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 153379869
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 153379872
(5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(2-fluorophenyl)-9a-methyl-7-oxo-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378796
(5aR,6R,9aS)-1-[1-[3-[[(5aR,6R,9aS)-3-acetyl-8-cyano-9a-methyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]methyl]phenyl]piperidin-4-yl]-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378797
(5aR,6R,9aS)-1-[4-[6-[4-[(5aR,6R,9aS)-8-cyano-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]butyl]pyridazin-4-yl]phenyl]-6-butyl-3-(4-fluorophenyl)-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378812
(5aR,6R,9aS)-1-[4-[6-[4-[(5aR,6R,9aS)-8-cyano-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]butyl]pyridazin-4-yl]phenyl]-3-(4-fluorophenyl)-9a-methyl-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378821
(5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(2-fluorophenyl)-9a-methyl-7-oxo-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378894
(5aR,6R,9aS)-1-[4-[5-[4-[(5aR,6R,9aS)-8-cyano-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]butyl]-3-pyridinyl]phenyl]-3-(4-fluorophenyl)-9a-methyl-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378930
(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 156685386

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)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-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aR,6R,9aS)-2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)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-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 159411982) is (5aR,6R,9aS)-2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)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-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)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-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)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-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(-c5ccccc5)cc4)n(-c4cccnc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(-c4cccnc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5cccn5C)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(-c5cnn(C)c5)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc(C5=C(C)CN=C5C)c4)n(-c4cccc(F)c4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)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-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is LORNUUWIFFIQJW-SWOWQKQYSA-N. The full InChI is InChI=1S/C32H29FN4O.C31H27FN4O.C31H26N4O.C30H26FN5O.C28H28N4O/c1-18-17-35-20(3)28(18)21-8-6-9-22(14-21)31-36-30-27(37(31)24-11-7-10-23(33)15-24)13-12-25-19(2)29(38)26(34-5)16-32(25,30)4;1-19-24-13-14-27-29(31(24,2)18-25(33-3)28(19)37)34-30(36(27)23-11-6-10-22(32)17-23)21-9-5-8-20(16-21)26-12-7-15-35(26)4;1-20-25-15-16-27-29(31(25,2)18-26(32-3)28(20)36)34-30(35(27)24-10-7-17-33-19-24)23-13-11-22(12-14-23)21-8-5-4-6-9-21;1-18-24-11-12-26-28(30(24,2)15-25(32-3)27(18)37)34-29(36(26)23-10-6-9-22(31)14-23)20-8-5-7-19(13-20)21-16-33-35(4)17-21;1-17(2)19-8-10-20(11-9-19)27-31-26-24(32(27)21-7-6-14-30-16-21)13-12-22-18(3)25(33)23(29-5)15-28(22,26)4/h6-11,14-16,19,25H,12-13,17H2,1-4H3;5-12,15-19,24H,13-14H2,1-2,4H3;4-14,17-20,25H,15-16H2,1-2H3;5-10,13-18,24H,11-12H2,1-2,4H3;6-11,14-18,22H,12-13H2,1-4H3/t19-,25-,32-;19-,24-,31-;20-,25-,31-;18-,24-,30-;18-,22-,28-/m11111/s1.
What are the key properties of (5aR,6R,9aS)-2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)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-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
(5aR,6R,9aS)-2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)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-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 2393.90 g/mol, XLogP of 31.56, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-2-[3-(3,5-dimethyl-2H-pyrrol-4-yl)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-[3-(1-methylpyrazol-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-3-(3-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-[3-(1-methylpyrrol-2-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-phenylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-2-(4-propan-2-ylphenyl)-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 159411982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).