5-[[1-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-1,4-dihydro-1,8-naphthyridine-2,3-dione

C25H14ClF3N4O4 — CID 126506998

IUPAC5-[[1-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-1,4-dihydro-1,8-naphthyridine-2,3-dione
SMILESO=C1Cc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)ccnc2NC1=O
InChIInChI=1S/C25H14ClF3N4O4/c26-13-8-15-14(7-12(13)25(27,28)29)31-23(32-15)20-19-10-5-9(1-2-17(10)37-21(19)20)36-18-3-4-30-22-11(18)6-16(34)24(35)33-22/h1-5,7-8,19-21H,6H2,(H,31,32)(H,30,33,35)
InChIKeyZFZYMSOEVZNDSG-UHFFFAOYSA-N
MW526.86 g/mol
LogP5.13
Rot. Bonds3

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

5-[[1-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-1,4-dihydro-1,8-naphthyridine-2,3-dione (PubChem CID 126506998) has the molecular formula C25H14ClF3N4O4 and a molecular weight of 526.86 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]-1,4-dihydro-1,8-naphthyridine-2,3-dione.

Molecular Properties

Compound Name5-[[1-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-1,4-dihydro-1,8-naphthyridine-2,3-dione
PubChem CID126506998
Molecular FormulaC25H14ClF3N4O4
Molecular Weight526.86 g/mol
Exact Mass526.07
IUPAC Name5-[[1-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-1,4-dihydro-1,8-naphthyridine-2,3-dione
SMILESO=C1Cc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)ccnc2NC1=O
InChIInChI=1S/C25H14ClF3N4O4/c26-13-8-15-14(7-12(13)25(27,28)29)31-23(32-15)20-19-10-5-9(1-2-17(10)37-21(19)20)36-18-3-4-30-22-11(18)6-16(34)24(35)33-22/h1-5,7-8,19-21H,6H2,(H,31,32)(H,30,33,35)
InChIKeyZFZYMSOEVZNDSG-UHFFFAOYSA-N
XLogP5.13
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.86
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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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]-1,4-dihydro-1,8-naphthyridine-2,3-dione?
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]-1,4-dihydro-1,8-naphthyridine-2,3-dione (CID 126506998) is 5-[[1-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-1,4-dihydro-1,8-naphthyridine-2,3-dione.
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]-1,4-dihydro-1,8-naphthyridine-2,3-dione?
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]-1,4-dihydro-1,8-naphthyridine-2,3-dione is O=C1Cc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)ccnc2NC1=O.
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]-1,4-dihydro-1,8-naphthyridine-2,3-dione?
The InChIKey is ZFZYMSOEVZNDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClF3N4O4/c26-13-8-15-14(7-12(13)25(27,28)29)31-23(32-15)20-19-10-5-9(1-2-17(10)37-21(19)20)36-18-3-4-30-22-11(18)6-16(34)24(35)33-22/h1-5,7-8,19-21H,6H2,(H,31,32)(H,30,33,35).
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]-1,4-dihydro-1,8-naphthyridine-2,3-dione?
5-[[1-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-1,4-dihydro-1,8-naphthyridine-2,3-dione has a molecular weight of 526.86 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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]-1,4-dihydro-1,8-naphthyridine-2,3-dione is sourced from PubChem (CID 126506998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).