5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C26H19F3N4O3 — CID 71621205

IUPAC5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCc1cc(Oc2ccnc3c2CCC(=O)N3)cc2c1OC1C(c3nc4ccc(C(F)(F)F)cc4[nH]3)C21
InChIInChI=1S/C26H19F3N4O3/c1-11-8-13(35-18-6-7-30-24-14(18)3-5-19(34)33-24)10-15-20-21(23(20)36-22(11)15)25-31-16-4-2-12(26(27,28)29)9-17(16)32-25/h2,4,6-10,20-21,23H,3,5H2,1H3,(H,31,32)(H,30,33,34)
InChIKeyLWHCGCXCKRIJCQ-UHFFFAOYSA-N
MW492.46 g/mol
LogP5.60
Rot. Bonds3

About 5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 71621205) has the molecular formula C26H19F3N4O3 and a molecular weight of 492.46 g/mol. Its IUPAC name is 5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID71621205
Molecular FormulaC26H19F3N4O3
Molecular Weight492.46 g/mol
Exact Mass492.14
IUPAC Name5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCc1cc(Oc2ccnc3c2CCC(=O)N3)cc2c1OC1C(c3nc4ccc(C(F)(F)F)cc4[nH]3)C21
InChIInChI=1S/C26H19F3N4O3/c1-11-8-13(35-18-6-7-30-24-14(18)3-5-19(34)33-24)10-15-20-21(23(20)36-22(11)15)25-31-16-4-2-12(26(27,28)29)9-17(16)32-25/h2,4,6-10,20-21,23H,3,5H2,1H3,(H,31,32)(H,30,33,34)
InChIKeyLWHCGCXCKRIJCQ-UHFFFAOYSA-N
XLogP5.60
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 71621205) is 5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is Cc1cc(Oc2ccnc3c2CCC(=O)N3)cc2c1OC1C(c3nc4ccc(C(F)(F)F)cc4[nH]3)C21.
What is the InChIKey of 5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is LWHCGCXCKRIJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O3/c1-11-8-13(35-18-6-7-30-24-14(18)3-5-19(34)33-24)10-15-20-21(23(20)36-22(11)15)25-31-16-4-2-12(26(27,28)29)9-17(16)32-25/h2,4,6-10,20-21,23H,3,5H2,1H3,(H,31,32)(H,30,33,34).
What are the key properties of 5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 492.46 g/mol, XLogP of 5.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 71621205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).