3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one

C28H36FN3O4 — CID 159492865

IUPAC3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one
SMILESCOc1cc(C2CCOCC2)c(F)c2nc(C(CC(=O)c3conc3C)C3CCCCCCC3)[nH]c12
InChIInChI=1S/C28H36FN3O4/c1-17-22(16-36-32-17)23(33)14-21(18-8-6-4-3-5-7-9-18)28-30-26-24(34-2)15-20(25(29)27(26)31-28)19-10-12-35-13-11-19/h15-16,18-19,21H,3-14H2,1-2H3,(H,30,31)
InChIKeyLYKKSQSSLXVSCI-UHFFFAOYSA-N
MW497.61 g/mol
LogP6.62
Rot. Bonds7

About 3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one

3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one (PubChem CID 159492865) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is 3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one.

Molecular Properties

Compound Name3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one
PubChem CID159492865
Molecular FormulaC28H36FN3O4
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one
SMILESCOc1cc(C2CCOCC2)c(F)c2nc(C(CC(=O)c3conc3C)C3CCCCCCC3)[nH]c12
InChIInChI=1S/C28H36FN3O4/c1-17-22(16-36-32-17)23(33)14-21(18-8-6-4-3-5-7-9-18)28-30-26-24(34-2)15-20(25(29)27(26)31-28)19-10-12-35-13-11-19/h15-16,18-19,21H,3-14H2,1-2H3,(H,30,31)
InChIKeyLYKKSQSSLXVSCI-UHFFFAOYSA-N
XLogP6.62
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620961
N-[cyclopentyl-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 149228609
N-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620847
2-cyclooctyl-4-(3-methyl-1,2-oxazol-4-yl)-N-[4-(oxan-4-yl)phenyl]-4-oxobutanamide
CID 163904447
N-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide
CID 142620702
methyl (2S)-1-[[2-[(1S)-3-(3-ethyl-1,2-oxazol-4-yl)-1-(4-methylcyclohexyl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 160755315
N-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620817
2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetic acid
CID 137363195
3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid
CID 155315273
3-[4-fluoro-2-[(S)-(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid
CID 155315272
N-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620519
(3S)-3-fluoro-N-[7-methoxy-4-(oxan-4-yl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxamide
CID 142533388

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one?
The IUPAC name of 3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one (CID 159492865) is 3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one.
What is the SMILES notation for 3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one?
The canonical SMILES for 3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one is COc1cc(C2CCOCC2)c(F)c2nc(C(CC(=O)c3conc3C)C3CCCCCCC3)[nH]c12.
What is the InChIKey of 3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one?
The InChIKey is LYKKSQSSLXVSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O4/c1-17-22(16-36-32-17)23(33)14-21(18-8-6-4-3-5-7-9-18)28-30-26-24(34-2)15-20(25(29)27(26)31-28)19-10-12-35-13-11-19/h15-16,18-19,21H,3-14H2,1-2H3,(H,30,31).
What are the key properties of 3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one?
3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one has a molecular weight of 497.61 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one is sourced from PubChem (CID 159492865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).