[1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]benzimidazol-2-yl]-(3-fluorophenyl)methanone

C27H22FN3O4 — CID 46289048

IUPAC[1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]benzimidazol-2-yl]-(3-fluorophenyl)methanone
SMILESCOc1cccc(-c2nc(Cn3c(C(=O)c4cccc(F)c4)nc4ccccc43)c(C)o2)c1OC
InChIInChI=1S/C27H22FN3O4/c1-16-21(30-27(35-16)19-10-7-13-23(33-2)25(19)34-3)15-31-22-12-5-4-11-20(22)29-26(31)24(32)17-8-6-9-18(28)14-17/h4-14H,15H2,1-3H3
InChIKeySTTXPLPOCBQWAG-UHFFFAOYSA-N
MW471.49 g/mol
LogP5.44
Rot. Bonds7

About [1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]benzimidazol-2-yl]-(3-fluorophenyl)methanone

[1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]benzimidazol-2-yl]-(3-fluorophenyl)methanone (PubChem CID 46289048) has the molecular formula C27H22FN3O4 and a molecular weight of 471.49 g/mol. Its IUPAC name is [1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]benzimidazol-2-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]benzimidazol-2-yl]-(3-fluorophenyl)methanone
PubChem CID46289048
Molecular FormulaC27H22FN3O4
Molecular Weight471.49 g/mol
Exact Mass471.16
IUPAC Name[1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]benzimidazol-2-yl]-(3-fluorophenyl)methanone
SMILESCOc1cccc(-c2nc(Cn3c(C(=O)c4cccc(F)c4)nc4ccccc43)c(C)o2)c1OC
InChIInChI=1S/C27H22FN3O4/c1-16-21(30-27(35-16)19-10-7-13-23(33-2)25(19)34-3)15-31-22-12-5-4-11-20(22)29-26(31)24(32)17-8-6-9-18(28)14-17/h4-14H,15H2,1-3H3
InChIKeySTTXPLPOCBQWAG-UHFFFAOYSA-N
XLogP5.44
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.49
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-((5-(2-Methoxyphenyl)-1,3,4-oxadiazol-2-yl)methyl)-2-(morpholinomethyl)-1H-benzimidazole (5q)
CID 126842595
7-[[2-(2,3-Dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3,4-dimethyl-1-phenylpyrazolo[5,4-b]pyridin-6-one
CID 16027097
2-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
CID 24790524
2-(2-Methoxyphenyl)-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-oxadiazole
CID 44244750
1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-benzimidazole
CID 56756915
7-[2-[2-(Trifluoromethyl)benzimidazol-1-yl]ethoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 145986949
7-[2-(2-Methylbenzimidazol-1-yl)ethoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 145987605
2-(1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)-1H-benzimidazole
CID 45230148
2-(3-Fluorobenzoyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-YL)methyl]-1H-1,3-benzodiazole
CID 46289006
2-[(1-Ethyl-5-fluorobenzimidazol-2-yl)methoxy]-5-methoxybenzamide
CID 53541444
(1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-benzimidazol-2-yl)methanol hydrochloride
CID 56744914
1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-benzimidazole
CID 56755410

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]benzimidazol-2-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]benzimidazol-2-yl]-(3-fluorophenyl)methanone (CID 46289048) is [1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]benzimidazol-2-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]benzimidazol-2-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]benzimidazol-2-yl]-(3-fluorophenyl)methanone is COc1cccc(-c2nc(Cn3c(C(=O)c4cccc(F)c4)nc4ccccc43)c(C)o2)c1OC.
What is the InChIKey of [1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]benzimidazol-2-yl]-(3-fluorophenyl)methanone?
The InChIKey is STTXPLPOCBQWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O4/c1-16-21(30-27(35-16)19-10-7-13-23(33-2)25(19)34-3)15-31-22-12-5-4-11-20(22)29-26(31)24(32)17-8-6-9-18(28)14-17/h4-14H,15H2,1-3H3.
What are the key properties of [1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]benzimidazol-2-yl]-(3-fluorophenyl)methanone?
[1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]benzimidazol-2-yl]-(3-fluorophenyl)methanone has a molecular weight of 471.49 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]benzimidazol-2-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 46289048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).