5-[[(1R,1aS,6bR)-1-[6-ethyl-5-(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

C27H21F3N4O3 — CID 134266253

IUPAC5-[[(1R,1aS,6bR)-1-[6-ethyl-5-(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
SMILESCCc1cc2[nH]c([C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@H]43)nc2cc1C(F)(F)F
InChIInChI=1S/C27H21F3N4O3/c1-2-12-9-17-18(11-16(12)27(28,29)30)33-26(32-17)23-22-15-10-13(3-5-19(15)37-24(22)23)36-20-7-8-31-25-14(20)4-6-21(35)34-25/h3,5,7-11,22-24H,2,4,6H2,1H3,(H,32,33)(H,31,34,35)/t22-,23-,24-/m0/s1
InChIKeyXIFMTGVYEHKJAU-HJOGWXRNSA-N
MW506.48 g/mol
LogP5.86
Rot. Bonds4

About 5-[[(1R,1aS,6bR)-1-[6-ethyl-5-(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-[[(1R,1aS,6bR)-1-[6-ethyl-5-(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 134266253) has the molecular formula C27H21F3N4O3 and a molecular weight of 506.48 g/mol. Its IUPAC name is 5-[[(1R,1aS,6bR)-1-[6-ethyl-5-(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-[[(1R,1aS,6bR)-1-[6-ethyl-5-(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 CID134266253
Molecular FormulaC27H21F3N4O3
Molecular Weight506.48 g/mol
Exact Mass506.16
IUPAC Name5-[[(1R,1aS,6bR)-1-[6-ethyl-5-(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
SMILESCCc1cc2[nH]c([C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@H]43)nc2cc1C(F)(F)F
InChIInChI=1S/C27H21F3N4O3/c1-2-12-9-17-18(11-16(12)27(28,29)30)33-26(32-17)23-22-15-10-13(3-5-19(15)37-24(22)23)36-20-7-8-31-25-14(20)4-6-21(35)34-25/h3,5,7-11,22-24H,2,4,6H2,1H3,(H,32,33)(H,31,34,35)/t22-,23-,24-/m0/s1
InChIKeyXIFMTGVYEHKJAU-HJOGWXRNSA-N
XLogP5.86
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,1aS,6bR)-1-[6-ethyl-5-(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-[[(1R,1aS,6bR)-1-[6-ethyl-5-(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 134266253) is 5-[[(1R,1aS,6bR)-1-[6-ethyl-5-(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-[[(1R,1aS,6bR)-1-[6-ethyl-5-(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-[[(1R,1aS,6bR)-1-[6-ethyl-5-(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 CCc1cc2[nH]c([C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@H]43)nc2cc1C(F)(F)F.
What is the InChIKey of 5-[[(1R,1aS,6bR)-1-[6-ethyl-5-(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 XIFMTGVYEHKJAU-HJOGWXRNSA-N. The full InChI is InChI=1S/C27H21F3N4O3/c1-2-12-9-17-18(11-16(12)27(28,29)30)33-26(32-17)23-22-15-10-13(3-5-19(15)37-24(22)23)36-20-7-8-31-25-14(20)4-6-21(35)34-25/h3,5,7-11,22-24H,2,4,6H2,1H3,(H,32,33)(H,31,34,35)/t22-,23-,24-/m0/s1.
What are the key properties of 5-[[(1R,1aS,6bR)-1-[6-ethyl-5-(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-[[(1R,1aS,6bR)-1-[6-ethyl-5-(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 506.48 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,1aS,6bR)-1-[6-ethyl-5-(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 134266253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).