8-[(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine

C22H16F2N4O — CID 153430413

IUPAC8-[(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILES[C-]#[N+]c1c(F)cc2c(c1F)N(C)[C@H](C)N2c1c(C)ccc2c1oc1ncccc12
InChIInChI=1S/C22H16F2N4O/c1-11-7-8-13-14-6-5-9-26-22(14)29-21(13)19(11)28-12(2)27(4)20-16(28)10-15(23)18(25-3)17(20)24/h5-10,12H,1-2,4H3/t12-/m0/s1
InChIKeyIADIFXXHVXKATE-LBPRGKRZSA-N
MW390.39 g/mol
LogP6.05
Rot. Bonds1

About 8-[(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine

8-[(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 153430413) has the molecular formula C22H16F2N4O and a molecular weight of 390.39 g/mol. Its IUPAC name is 8-[(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID153430413
Molecular FormulaC22H16F2N4O
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name8-[(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILES[C-]#[N+]c1c(F)cc2c(c1F)N(C)[C@H](C)N2c1c(C)ccc2c1oc1ncccc12
InChIInChI=1S/C22H16F2N4O/c1-11-7-8-13-14-6-5-9-26-22(14)29-21(13)19(11)28-12(2)27(4)20-16(28)10-15(23)18(25-3)17(20)24/h5-10,12H,1-2,4H3/t12-/m0/s1
InChIKeyIADIFXXHVXKATE-LBPRGKRZSA-N
XLogP6.05
TPSA36.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 153430413) is 8-[(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is [C-]#[N+]c1c(F)cc2c(c1F)N(C)[C@H](C)N2c1c(C)ccc2c1oc1ncccc12.
What is the InChIKey of 8-[(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is IADIFXXHVXKATE-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H16F2N4O/c1-11-7-8-13-14-6-5-9-26-22(14)29-21(13)19(11)28-12(2)27(4)20-16(28)10-15(23)18(25-3)17(20)24/h5-10,12H,1-2,4H3/t12-/m0/s1.
What are the key properties of 8-[(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
8-[(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 390.39 g/mol, XLogP of 6.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153430413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).