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

C26H19F3N4O3 — CID 126517688

IUPAC5-[[(1R,6bR)-6b-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESC[C@@]12c3cc(Oc4ccnc5c4CCC(=O)N5)ccc3OC1[C@H]2c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C26H19F3N4O3/c1-25-15-11-13(35-18-8-9-30-23-14(18)4-7-20(34)33-23)3-6-19(15)36-22(25)21(25)24-31-16-5-2-12(26(27,28)29)10-17(16)32-24/h2-3,5-6,8-11,21-22H,4,7H2,1H3,(H,31,32)(H,30,33,34)/t21-,22?,25-/m0/s1
InChIKeyVOSGLRZVDXBABO-KOVVYZNRSA-N
MW492.46 g/mol
LogP5.47
Rot. Bonds3

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

5-[[(1R,6bR)-6b-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 126517688) has the molecular formula C26H19F3N4O3 and a molecular weight of 492.46 g/mol. Its IUPAC name is 5-[[(1R,6bR)-6b-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name5-[[(1R,6bR)-6b-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID126517688
Molecular FormulaC26H19F3N4O3
Molecular Weight492.46 g/mol
Exact Mass492.14
IUPAC Name5-[[(1R,6bR)-6b-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESC[C@@]12c3cc(Oc4ccnc5c4CCC(=O)N5)ccc3OC1[C@H]2c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C26H19F3N4O3/c1-25-15-11-13(35-18-8-9-30-23-14(18)4-7-20(34)33-23)3-6-19(15)36-22(25)21(25)24-31-16-5-2-12(26(27,28)29)10-17(16)32-24/h2-3,5-6,8-11,21-22H,4,7H2,1H3,(H,31,32)(H,30,33,34)/t21-,22?,25-/m0/s1
InChIKeyVOSGLRZVDXBABO-KOVVYZNRSA-N
XLogP5.47
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,6bR)-6b-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 5-[[(1R,6bR)-6b-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 126517688) is 5-[[(1R,6bR)-6b-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 5-[[(1R,6bR)-6b-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 5-[[(1R,6bR)-6b-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is C[C@@]12c3cc(Oc4ccnc5c4CCC(=O)N5)ccc3OC1[C@H]2c1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 5-[[(1R,6bR)-6b-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is VOSGLRZVDXBABO-KOVVYZNRSA-N. The full InChI is InChI=1S/C26H19F3N4O3/c1-25-15-11-13(35-18-8-9-30-23-14(18)4-7-20(34)33-23)3-6-19(15)36-22(25)21(25)24-31-16-5-2-12(26(27,28)29)10-17(16)32-24/h2-3,5-6,8-11,21-22H,4,7H2,1H3,(H,31,32)(H,30,33,34)/t21-,22?,25-/m0/s1.
What are the key properties of 5-[[(1R,6bR)-6b-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
5-[[(1R,6bR)-6b-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 492.46 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,6bR)-6b-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,1a-dihydrocyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 126517688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).