(5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C27H22FN5O — CID 156685411

IUPAC(5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4[nH]3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C27H22FN5O/c1-15-18-13-12-17-23(16-8-4-5-9-19(16)28)32-33(26-30-20-10-6-7-11-21(20)31-26)25(17)27(18,2)14-22(29-3)24(15)34/h4-11,14-15,18H,12-13H2,1-2H3,(H,30,31)/t15-,18-,27-/m1/s1
InChIKeyOXUGKOSQDALGBP-IQHHKKDSSA-N
MW451.51 g/mol
LogP5.40
Rot. Bonds2

About (5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 156685411) has the molecular formula C27H22FN5O and a molecular weight of 451.51 g/mol. Its IUPAC name is (5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
PubChem CID156685411
Molecular FormulaC27H22FN5O
Molecular Weight451.51 g/mol
Exact Mass451.18
IUPAC Name(5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4[nH]3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C27H22FN5O/c1-15-18-13-12-17-23(16-8-4-5-9-19(16)28)32-33(26-30-20-10-6-7-11-21(20)31-26)25(17)27(18,2)14-22(29-3)24(15)34/h4-11,14-15,18H,12-13H2,1-2H3,(H,30,31)/t15-,18-,27-/m1/s1
InChIKeyOXUGKOSQDALGBP-IQHHKKDSSA-N
XLogP5.40
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one with MolForge

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Related Compounds

1-(1H-benzimidazol-2-yl)-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 972660
1-(1H-benzimidazol-2-yl)-6-(4-fluorophenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 17027616
1-(1H-benzimidazol-2-yl)-6-(4-fluorophenyl)-3-methyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 24220168
1-(1H-benzimidazol-2-yl)-3-methyl-6-phenyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 16421584
1-(1H-benzimidazol-2-yl)-3-methyl-6-[4-(propan-2-yl)phenyl]-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 16488377
N-[1-(1H-benzimidazol-2-yl)-3-methyl-1H-pyrazol-5-yl]-1-(4-fluorophenyl)cyclopentanecarboxamide
CID 3344467
1-(1H-1,3-Benzodiazol-2-YL)-4-(2,4-difluorophenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 136061947
1-(1H-benzimidazol-2-yl)-6-phenyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 4664146
1-(1H-benzimidazol-2-yl)-6-methyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 16584408
1-(1H-benzimidazol-2-yl)-3-methyl-6-(2-phenylethenyl)-6,7-dihydro-5H-indazol-4-one
CID 72063901
2-(2-Benzimidazolyl)-3-amino-4-oxo-6,6-dimethyl-4,5,6,7-tetrahydroindazole
CID 15312118
1-(1H-1,3-Benzodiazol-2-YL)-4-(2,5-difluorophenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 135964884

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 156685411) is (5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4F)nn3-c3nc4ccccc4[nH]3)CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The InChIKey is OXUGKOSQDALGBP-IQHHKKDSSA-N. The full InChI is InChI=1S/C27H22FN5O/c1-15-18-13-12-17-23(16-8-4-5-9-19(16)28)32-33(26-30-20-10-6-7-11-21(20)31-26)25(17)27(18,2)14-22(29-3)24(15)34/h4-11,14-15,18H,12-13H2,1-2H3,(H,30,31)/t15-,18-,27-/m1/s1.
What are the key properties of (5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
(5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 451.51 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-1-(1H-benzimidazol-2-yl)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 156685411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).