5-[[(1R,1aS,6bR)-6a-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,6,6b-tetrahydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one

C33H25F3N4O3 — CID 163856293

IUPAC5-[[(1R,1aS,6bR)-6a-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,6,6b-tetrahydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one
SMILESCc1ccc(-c2cc3c(OC4=CC=C5O[C@@H]6[C@@H](c7nc8ccc(C(F)(F)F)cc8[nH]7)[C@@H]6C5(C)C4)ccnc3[nH]c2=O)cc1
InChIInChI=1S/C33H25F3N4O3/c1-16-3-5-17(6-4-16)20-14-21-24(11-12-37-29(21)40-31(20)41)42-19-8-10-25-32(2,15-19)27-26(28(27)43-25)30-38-22-9-7-18(33(34,35)36)13-23(22)39-30/h3-14,26-28H,15H2,1-2H3,(H,38,39)(H,37,40,41)/t26-,27-,28+,32?/m0/s1
InChIKeyOYOZNOKUUGAXJG-YXUDPXNJSA-N
MW582.58 g/mol
LogP7.16
Rot. Bonds4

About 5-[[(1R,1aS,6bR)-6a-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,6,6b-tetrahydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one

5-[[(1R,1aS,6bR)-6a-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,6,6b-tetrahydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one (PubChem CID 163856293) has the molecular formula C33H25F3N4O3 and a molecular weight of 582.58 g/mol. Its IUPAC name is 5-[[(1R,1aS,6bR)-6a-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,6,6b-tetrahydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name5-[[(1R,1aS,6bR)-6a-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,6,6b-tetrahydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one
PubChem CID163856293
Molecular FormulaC33H25F3N4O3
Molecular Weight582.58 g/mol
Exact Mass582.19
IUPAC Name5-[[(1R,1aS,6bR)-6a-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,6,6b-tetrahydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one
SMILESCc1ccc(-c2cc3c(OC4=CC=C5O[C@@H]6[C@@H](c7nc8ccc(C(F)(F)F)cc8[nH]7)[C@@H]6C5(C)C4)ccnc3[nH]c2=O)cc1
InChIInChI=1S/C33H25F3N4O3/c1-16-3-5-17(6-4-16)20-14-21-24(11-12-37-29(21)40-31(20)41)42-19-8-10-25-32(2,15-19)27-26(28(27)43-25)30-38-22-9-7-18(33(34,35)36)13-23(22)39-30/h3-14,26-28H,15H2,1-2H3,(H,38,39)(H,37,40,41)/t26-,27-,28+,32?/m0/s1
InChIKeyOYOZNOKUUGAXJG-YXUDPXNJSA-N
XLogP7.16
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.58
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[(1R,1aS,6bR)-6a-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,6,6b-tetrahydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,1aS,6bR)-6a-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,6,6b-tetrahydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one?
The IUPAC name of 5-[[(1R,1aS,6bR)-6a-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,6,6b-tetrahydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one (CID 163856293) is 5-[[(1R,1aS,6bR)-6a-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,6,6b-tetrahydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 5-[[(1R,1aS,6bR)-6a-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,6,6b-tetrahydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 5-[[(1R,1aS,6bR)-6a-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,6,6b-tetrahydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one is Cc1ccc(-c2cc3c(OC4=CC=C5O[C@@H]6[C@@H](c7nc8ccc(C(F)(F)F)cc8[nH]7)[C@@H]6C5(C)C4)ccnc3[nH]c2=O)cc1.
What is the InChIKey of 5-[[(1R,1aS,6bR)-6a-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,6,6b-tetrahydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one?
The InChIKey is OYOZNOKUUGAXJG-YXUDPXNJSA-N. The full InChI is InChI=1S/C33H25F3N4O3/c1-16-3-5-17(6-4-16)20-14-21-24(11-12-37-29(21)40-31(20)41)42-19-8-10-25-32(2,15-19)27-26(28(27)43-25)30-38-22-9-7-18(33(34,35)36)13-23(22)39-30/h3-14,26-28H,15H2,1-2H3,(H,38,39)(H,37,40,41)/t26-,27-,28+,32?/m0/s1.
What are the key properties of 5-[[(1R,1aS,6bR)-6a-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,6,6b-tetrahydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one?
5-[[(1R,1aS,6bR)-6a-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,6,6b-tetrahydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one has a molecular weight of 582.58 g/mol, XLogP of 7.16, 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)-6a-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a,6,6b-tetrahydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3-(4-methylphenyl)-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 163856293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).