methyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate

C26H30FN5O4 — CID 177184698

IUPACmethyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(C(C)(C)C)n(-c3cc(N4CCOCC4)c4c(c3)n(C)c(=O)n4C)c2cc1F
InChIInChI=1S/C26H30FN5O4/c1-26(2,3)24-28-18-13-16(23(33)35-6)17(27)14-19(18)32(24)15-11-20-22(30(5)25(34)29(20)4)21(12-15)31-7-9-36-10-8-31/h11-14H,7-10H2,1-6H3
InChIKeyQEUDTUANHZSFND-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.28
Rot. Bonds3

About methyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate

methyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate (PubChem CID 177184698) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is methyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate
PubChem CID177184698
Molecular FormulaC26H30FN5O4
Molecular Weight495.56 g/mol
Exact Mass495.23
IUPAC Namemethyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(C(C)(C)C)n(-c3cc(N4CCOCC4)c4c(c3)n(C)c(=O)n4C)c2cc1F
InChIInChI=1S/C26H30FN5O4/c1-26(2,3)24-28-18-13-16(23(33)35-6)17(27)14-19(18)32(24)15-11-20-22(30(5)25(34)29(20)4)21(12-15)31-7-9-36-10-8-31/h11-14H,7-10H2,1-6H3
InChIKeyQEUDTUANHZSFND-UHFFFAOYSA-N
XLogP3.28
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate with MolForge

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Related Compounds

6-[2-tert-butyl-6-(difluoromethyl)-5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one
CID 177184711
6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-dimethylbenzimidazol-2-one
CID 177184813
6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
CID 177184872
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
methyl 2-fluoro-4-methyl-5-(2-methyl-8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)benzoate
CID 169130803
6-tert-butyl-1,3-dimethyl-4-pyrrolidin-1-ylbenzimidazol-2-one
CID 138655315
methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066
methyl 1-(5-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboxylate
CID 134362246
methyl 2-morpholin-4-yl-5-sulfanylbenzoate
CID 71105835
methyl 5-isocyano-2-morpholin-4-ylbenzoate
CID 140820727
methyl 5-(2-amino-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-fluoro-4-methylbenzoate
CID 169077757
ethyl 1-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-morpholin-4-ylbenzimidazole-5-carboxylate
CID 122420304

Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate (CID 177184698) is methyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate is COC(=O)c1cc2nc(C(C)(C)C)n(-c3cc(N4CCOCC4)c4c(c3)n(C)c(=O)n4C)c2cc1F.
What is the InChIKey of methyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate?
The InChIKey is QEUDTUANHZSFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-26(2,3)24-28-18-13-16(23(33)35-6)17(27)14-19(18)32(24)15-11-20-22(30(5)25(34)29(20)4)21(12-15)31-7-9-36-10-8-31/h11-14H,7-10H2,1-6H3.
What are the key properties of methyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate?
methyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate has a molecular weight of 495.56 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate is sourced from PubChem (CID 177184698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).