5-[[1-[5-chloro-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

C25H16ClF3N4O3 — CID 71622801

IUPAC5-[[1-[5-chloro-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
SMILESO=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)ccnc2N1
InChIInChI=1S/C25H16ClF3N4O3/c26-14-9-16-15(8-13(14)25(27,28)29)31-24(32-16)21-20-12-7-10(1-3-17(12)36-22(20)21)35-18-5-6-30-23-11(18)2-4-19(34)33-23/h1,3,5-9,20-22H,2,4H2,(H,31,32)(H,30,33,34)
InChIKeyCBEGWCPFZLRDSX-UHFFFAOYSA-N
MW512.88 g/mol
LogP5.95
Rot. Bonds3

About 5-[[1-[5-chloro-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-[[1-[5-chloro-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 71622801) has the molecular formula C25H16ClF3N4O3 and a molecular weight of 512.88 g/mol. Its IUPAC name is 5-[[1-[5-chloro-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-[[1-[5-chloro-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 CID71622801
Molecular FormulaC25H16ClF3N4O3
Molecular Weight512.88 g/mol
Exact Mass512.09
IUPAC Name5-[[1-[5-chloro-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
SMILESO=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)ccnc2N1
InChIInChI=1S/C25H16ClF3N4O3/c26-14-9-16-15(8-13(14)25(27,28)29)31-24(32-16)21-20-12-7-10(1-3-17(12)36-22(20)21)35-18-5-6-30-23-11(18)2-4-19(34)33-23/h1,3,5-9,20-22H,2,4H2,(H,31,32)(H,30,33,34)
InChIKeyCBEGWCPFZLRDSX-UHFFFAOYSA-N
XLogP5.95
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.88
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[5-chloro-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-[[1-[5-chloro-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 71622801) is 5-[[1-[5-chloro-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-[[1-[5-chloro-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-[[1-[5-chloro-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 O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)ccnc2N1.
What is the InChIKey of 5-[[1-[5-chloro-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 CBEGWCPFZLRDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4O3/c26-14-9-16-15(8-13(14)25(27,28)29)31-24(32-16)21-20-12-7-10(1-3-17(12)36-22(20)21)35-18-5-6-30-23-11(18)2-4-19(34)33-23/h1,3,5-9,20-22H,2,4H2,(H,31,32)(H,30,33,34).
What are the key properties of 5-[[1-[5-chloro-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-[[1-[5-chloro-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 512.88 g/mol, XLogP of 5.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[5-chloro-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 71622801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).