3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-7-(trifluoromethyl)quinazolin-4-one

C18H13F3N4O2 — CID 39830460

IUPAC3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-7-(trifluoromethyl)quinazolin-4-one
SMILESCOc1ccc2nc(Cn3cnc4cc(C(F)(F)F)ccc4c3=O)[nH]c2c1
InChIInChI=1S/C18H13F3N4O2/c1-27-11-3-5-13-15(7-11)24-16(23-13)8-25-9-22-14-6-10(18(19,20)21)2-4-12(14)17(25)26/h2-7,9H,8H2,1H3,(H,23,24)
InChIKeyKQQIJRXTYRSJNL-UHFFFAOYSA-N
MW374.32 g/mol
LogP3.35
Rot. Bonds3

About 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-7-(trifluoromethyl)quinazolin-4-one

3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-7-(trifluoromethyl)quinazolin-4-one (PubChem CID 39830460) has the molecular formula C18H13F3N4O2 and a molecular weight of 374.32 g/mol. Its IUPAC name is 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-7-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-7-(trifluoromethyl)quinazolin-4-one
PubChem CID39830460
Molecular FormulaC18H13F3N4O2
Molecular Weight374.32 g/mol
Exact Mass374.10
IUPAC Name3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-7-(trifluoromethyl)quinazolin-4-one
SMILESCOc1ccc2nc(Cn3cnc4cc(C(F)(F)F)ccc4c3=O)[nH]c2c1
InChIInChI=1S/C18H13F3N4O2/c1-27-11-3-5-13-15(7-11)24-16(23-13)8-25-9-22-14-6-10(18(19,20)21)2-4-12(14)17(25)26/h2-7,9H,8H2,1H3,(H,23,24)
InChIKeyKQQIJRXTYRSJNL-UHFFFAOYSA-N
XLogP3.35
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]quinazolin-4-one
CID 39760818
3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-one
CID 39826453
3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-methoxyquinazolin-4-one
CID 39804596
3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39791294
7-fluoro-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 118722436
3-(2,3-dihydro-1H-inden-5-ylmethyl)-7-methoxyquinazolin-4-one
CID 167915221
7-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one
CID 11806856
3-(azetidin-3-ylmethyl)-7-methoxyquinazolin-4-one
CID 117264303
3-[(5-methoxy-1H-indol-2-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 154819670
7-methoxy-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one
CID 75470429
2-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzotriazole
CID 127035403
6-methoxy-3-[(5-methyl-1H-pyrazol-3-yl)methyl]quinazolin-4-one
CID 39826371

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-7-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-7-(trifluoromethyl)quinazolin-4-one (CID 39830460) is 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-7-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-7-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-7-(trifluoromethyl)quinazolin-4-one is COc1ccc2nc(Cn3cnc4cc(C(F)(F)F)ccc4c3=O)[nH]c2c1.
What is the InChIKey of 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-7-(trifluoromethyl)quinazolin-4-one?
The InChIKey is KQQIJRXTYRSJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2/c1-27-11-3-5-13-15(7-11)24-16(23-13)8-25-9-22-14-6-10(18(19,20)21)2-4-12(14)17(25)26/h2-7,9H,8H2,1H3,(H,23,24).
What are the key properties of 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-7-(trifluoromethyl)quinazolin-4-one?
3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-7-(trifluoromethyl)quinazolin-4-one has a molecular weight of 374.32 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-7-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 39830460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).