methyl 2-[6-[[(1R)-4-[[(8aS)-8,8a-dihydro-7H-1,6-naphthyridin-6-yl]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C30H29F3N2O4 — CID 90312762

IUPACmethyl 2-[6-[[(1R)-4-[[(8aS)-8,8a-dihydro-7H-1,6-naphthyridin-6-yl]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CN3C=C4C=CC=N[C@H]4CC3)ccc21
InChIInChI=1S/C30H29F3N2O4/c1-37-29(36)13-19-17-38-28-14-20(4-5-21(19)28)39-27-9-7-22-23(27)6-8-25(30(31,32)33)24(22)16-35-12-10-26-18(15-35)3-2-11-34-26/h2-6,8,11,14-15,19,26-27H,7,9-10,12-13,16-17H2,1H3/t19?,26-,27+/m0/s1
InChIKeyFDXDBFDGEOUBGN-NKQHSMGESA-N
MW538.57 g/mol
LogP5.91
Rot. Bonds6

About methyl 2-[6-[[(1R)-4-[[(8aS)-8,8a-dihydro-7H-1,6-naphthyridin-6-yl]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[(1R)-4-[[(8aS)-8,8a-dihydro-7H-1,6-naphthyridin-6-yl]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 90312762) has the molecular formula C30H29F3N2O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-4-[[(8aS)-8,8a-dihydro-7H-1,6-naphthyridin-6-yl]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(1R)-4-[[(8aS)-8,8a-dihydro-7H-1,6-naphthyridin-6-yl]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID90312762
Molecular FormulaC30H29F3N2O4
Molecular Weight538.57 g/mol
Exact Mass538.21
IUPAC Namemethyl 2-[6-[[(1R)-4-[[(8aS)-8,8a-dihydro-7H-1,6-naphthyridin-6-yl]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CN3C=C4C=CC=N[C@H]4CC3)ccc21
InChIInChI=1S/C30H29F3N2O4/c1-37-29(36)13-19-17-38-28-14-20(4-5-21(19)28)39-27-9-7-22-23(27)6-8-25(30(31,32)33)24(22)16-35-12-10-26-18(15-35)3-2-11-34-26/h2-6,8,11,14-15,19,26-27H,7,9-10,12-13,16-17H2,1H3/t19?,26-,27+/m0/s1
InChIKeyFDXDBFDGEOUBGN-NKQHSMGESA-N
XLogP5.91
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-[[(1R)-4-[[(8aS)-8,8a-dihydro-7H-1,6-naphthyridin-6-yl]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-4-[[(8aS)-8,8a-dihydro-7H-1,6-naphthyridin-6-yl]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[(1R)-4-[[(8aS)-8,8a-dihydro-7H-1,6-naphthyridin-6-yl]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 90312762) is methyl 2-[6-[[(1R)-4-[[(8aS)-8,8a-dihydro-7H-1,6-naphthyridin-6-yl]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[(1R)-4-[[(8aS)-8,8a-dihydro-7H-1,6-naphthyridin-6-yl]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[(1R)-4-[[(8aS)-8,8a-dihydro-7H-1,6-naphthyridin-6-yl]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CN3C=C4C=CC=N[C@H]4CC3)ccc21.
What is the InChIKey of methyl 2-[6-[[(1R)-4-[[(8aS)-8,8a-dihydro-7H-1,6-naphthyridin-6-yl]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is FDXDBFDGEOUBGN-NKQHSMGESA-N. The full InChI is InChI=1S/C30H29F3N2O4/c1-37-29(36)13-19-17-38-28-14-20(4-5-21(19)28)39-27-9-7-22-23(27)6-8-25(30(31,32)33)24(22)16-35-12-10-26-18(15-35)3-2-11-34-26/h2-6,8,11,14-15,19,26-27H,7,9-10,12-13,16-17H2,1H3/t19?,26-,27+/m0/s1.
What are the key properties of methyl 2-[6-[[(1R)-4-[[(8aS)-8,8a-dihydro-7H-1,6-naphthyridin-6-yl]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[(1R)-4-[[(8aS)-8,8a-dihydro-7H-1,6-naphthyridin-6-yl]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 538.57 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(1R)-4-[[(8aS)-8,8a-dihydro-7H-1,6-naphthyridin-6-yl]methyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 90312762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).