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

C26H22ClFN4O3 — CID 145436739

IUPAC5-[[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethane
SMILESCC.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4cc(Cl)c(F)cc4[nH]3)ccnc2N1
InChIInChI=1S/C24H16ClFN4O3.C2H6/c25-13-8-15-16(9-14(13)26)29-24(28-15)21-20-12-7-10(1-3-17(12)33-22(20)21)32-18-5-6-27-23-11(18)2-4-19(31)30-23;1-2/h1,3,5-9,20-22H,2,4H2,(H,28,29)(H,27,30,31);1-2H3
InChIKeyVPQMRDQLQCTUFY-UHFFFAOYSA-N
MW492.94 g/mol
LogP6.10
Rot. Bonds3

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

5-[[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethane (PubChem CID 145436739) has the molecular formula C26H22ClFN4O3 and a molecular weight of 492.94 g/mol. Its IUPAC name is 5-[[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethane.

Molecular Properties

Compound Name5-[[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethane
PubChem CID145436739
Molecular FormulaC26H22ClFN4O3
Molecular Weight492.94 g/mol
Exact Mass492.14
IUPAC Name5-[[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethane
SMILESCC.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4cc(Cl)c(F)cc4[nH]3)ccnc2N1
InChIInChI=1S/C24H16ClFN4O3.C2H6/c25-13-8-15-16(9-14(13)26)29-24(28-15)21-20-12-7-10(1-3-17(12)33-22(20)21)32-18-5-6-27-23-11(18)2-4-19(31)30-23;1-2/h1,3,5-9,20-22H,2,4H2,(H,28,29)(H,27,30,31);1-2H3
InChIKeyVPQMRDQLQCTUFY-UHFFFAOYSA-N
XLogP6.10
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.94
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethane?
The IUPAC name of 5-[[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethane (CID 145436739) is 5-[[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethane.
What is the SMILES notation for 5-[[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethane?
The canonical SMILES for 5-[[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethane is CC.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4cc(Cl)c(F)cc4[nH]3)ccnc2N1.
What is the InChIKey of 5-[[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethane?
The InChIKey is VPQMRDQLQCTUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN4O3.C2H6/c25-13-8-15-16(9-14(13)26)29-24(28-15)21-20-12-7-10(1-3-17(12)33-22(20)21)32-18-5-6-27-23-11(18)2-4-19(31)30-23;1-2/h1,3,5-9,20-22H,2,4H2,(H,28,29)(H,27,30,31);1-2H3.
What are the key properties of 5-[[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethane?
5-[[1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethane has a molecular weight of 492.94 g/mol, XLogP of 6.10, 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-fluoro-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;ethane is sourced from PubChem (CID 145436739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).