methyl 4-fluoro-5-[[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]isoquinoline-1-carboxylate

C27H21FN4O4 — CID 167856838

IUPACmethyl 4-fluoro-5-[[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]isoquinoline-1-carboxylate
SMILESCOC(=O)c1ncc(F)c2c(NC(=O)Cn3c(COc4ccccc4)nc4ccccc43)cccc12
InChIInChI=1S/C27H21FN4O4/c1-35-27(34)26-18-10-7-12-21(25(18)19(28)14-29-26)31-24(33)15-32-22-13-6-5-11-20(22)30-23(32)16-36-17-8-3-2-4-9-17/h2-14H,15-16H2,1H3,(H,31,33)
InChIKeyCFUFHMDPOYWGGO-UHFFFAOYSA-N
MW484.49 g/mol
LogP4.73
Rot. Bonds7

About methyl 4-fluoro-5-[[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]isoquinoline-1-carboxylate

methyl 4-fluoro-5-[[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]isoquinoline-1-carboxylate (PubChem CID 167856838) has the molecular formula C27H21FN4O4 and a molecular weight of 484.49 g/mol. Its IUPAC name is methyl 4-fluoro-5-[[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-5-[[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]isoquinoline-1-carboxylate
PubChem CID167856838
Molecular FormulaC27H21FN4O4
Molecular Weight484.49 g/mol
Exact Mass484.15
IUPAC Namemethyl 4-fluoro-5-[[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]isoquinoline-1-carboxylate
SMILESCOC(=O)c1ncc(F)c2c(NC(=O)Cn3c(COc4ccccc4)nc4ccccc43)cccc12
InChIInChI=1S/C27H21FN4O4/c1-35-27(34)26-18-10-7-12-21(25(18)19(28)14-29-26)31-24(33)15-32-22-13-6-5-11-20(22)30-23(32)16-36-17-8-3-2-4-9-17/h2-14H,15-16H2,1H3,(H,31,33)
InChIKeyCFUFHMDPOYWGGO-UHFFFAOYSA-N
XLogP4.73
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methoxyphenyl)-2-[2-(naphthalen-1-yloxymethyl)benzimidazol-1-yl]acetamide
CID 17032255
N-(3-methoxyphenyl)-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 3597096
N-(2,5-dimethylphenyl)-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 17031795
N-(6-methoxy-3-pyridinyl)-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 8001739
N-(2-methoxyethyl)-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 35805150
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-phenylacetamide
CID 17032157
N-(2,5-dimethoxyphenyl)-2-[2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]acetamide
CID 4880410
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-(3-methoxyphenyl)acetamide
CID 17032167
N-[3-(carbamoylamino)phenyl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 36824061
N-naphthalen-1-yl-2-[4-[[2-(phenoxymethyl)benzimidazol-1-yl]methyl]piperidin-1-yl]acetamide
CID 121079245
N-(4-methoxyphenyl)-2-[2-(naphthalen-1-yloxymethyl)benzimidazol-1-yl]acetamide
CID 17032268
2-[2-(phenoxymethyl)benzimidazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 35805286

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-5-[[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]isoquinoline-1-carboxylate?
The IUPAC name of methyl 4-fluoro-5-[[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]isoquinoline-1-carboxylate (CID 167856838) is methyl 4-fluoro-5-[[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]isoquinoline-1-carboxylate.
What is the SMILES notation for methyl 4-fluoro-5-[[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]isoquinoline-1-carboxylate?
The canonical SMILES for methyl 4-fluoro-5-[[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]isoquinoline-1-carboxylate is COC(=O)c1ncc(F)c2c(NC(=O)Cn3c(COc4ccccc4)nc4ccccc43)cccc12.
What is the InChIKey of methyl 4-fluoro-5-[[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]isoquinoline-1-carboxylate?
The InChIKey is CFUFHMDPOYWGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O4/c1-35-27(34)26-18-10-7-12-21(25(18)19(28)14-29-26)31-24(33)15-32-22-13-6-5-11-20(22)30-23(32)16-36-17-8-3-2-4-9-17/h2-14H,15-16H2,1H3,(H,31,33).
What are the key properties of methyl 4-fluoro-5-[[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]isoquinoline-1-carboxylate?
methyl 4-fluoro-5-[[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]isoquinoline-1-carboxylate has a molecular weight of 484.49 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-5-[[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]isoquinoline-1-carboxylate is sourced from PubChem (CID 167856838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).