N-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide

C27H35FN4O4 — CID 142620961

IUPACN-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1cc(C2CCOCC2)c(F)c2nc(C(NC(=O)c3conc3C)C3CCCCCCC3)[nH]c12
InChIInChI=1S/C27H35FN4O4/c1-16-20(15-36-32-16)27(33)31-23(18-8-6-4-3-5-7-9-18)26-29-24-21(34-2)14-19(22(28)25(24)30-26)17-10-12-35-13-11-17/h14-15,17-18,23H,3-13H2,1-2H3,(H,29,30)(H,31,33)
InChIKeyDGGCIEZNFMZOLO-UHFFFAOYSA-N
MW498.60 g/mol
LogP5.73
Rot. Bonds6

About N-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide

N-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 142620961) has the molecular formula C27H35FN4O4 and a molecular weight of 498.60 g/mol. Its IUPAC name is N-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID142620961
Molecular FormulaC27H35FN4O4
Molecular Weight498.60 g/mol
Exact Mass498.26
IUPAC NameN-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1cc(C2CCOCC2)c(F)c2nc(C(NC(=O)c3conc3C)C3CCCCCCC3)[nH]c12
InChIInChI=1S/C27H35FN4O4/c1-16-20(15-36-32-16)27(33)31-23(18-8-6-4-3-5-7-9-18)26-29-24-21(34-2)14-19(22(28)25(24)30-26)17-10-12-35-13-11-17/h14-15,17-18,23H,3-13H2,1-2H3,(H,29,30)(H,31,33)
InChIKeyDGGCIEZNFMZOLO-UHFFFAOYSA-N
XLogP5.73
TPSA102.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
N-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide
CID 142620702
N-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620817
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
2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetic acid
CID 137363195
N-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620519
N-[(S)-cyclopentyl-[4-fluoro-5-[(3S,4S)-4-(morpholine-4-carbonyl)oxolan-3-yl]-1H-benzimidazol-2-yl]methyl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 155315336
N-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 155315238
N-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620895

Frequently Asked Questions

What is the IUPAC name of N-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide (CID 142620961) is N-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide is COc1cc(C2CCOCC2)c(F)c2nc(C(NC(=O)c3conc3C)C3CCCCCCC3)[nH]c12.
What is the InChIKey of N-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is DGGCIEZNFMZOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O4/c1-16-20(15-36-32-16)27(33)31-23(18-8-6-4-3-5-7-9-18)26-29-24-21(34-2)14-19(22(28)25(24)30-26)17-10-12-35-13-11-17/h14-15,17-18,23H,3-13H2,1-2H3,(H,29,30)(H,31,33).
What are the key properties of N-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
N-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 142620961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).