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

C30H29F3N2O4 — CID 90312763

IUPACmethyl 2-[(3S)-6-[[(1R)-4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CN3CCc4ncccc4C3)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/h2-6,8,11,14,19,27H,7,9-10,12-13,15-17H2,1H3/t19-,27-/m1/s1
InChIKeyDGUOBJXRPXUSIJ-XHCCPWGMSA-N
MW538.57 g/mol
LogP5.76
Rot. Bonds6

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

methyl 2-[(3S)-6-[[(1R)-4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 90312763) has the molecular formula C30H29F3N2O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID90312763
Molecular FormulaC30H29F3N2O4
Molecular Weight538.57 g/mol
Exact Mass538.21
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CN3CCc4ncccc4C3)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/h2-6,8,11,14,19,27H,7,9-10,12-13,15-17H2,1H3/t19-,27-/m1/s1
InChIKeyDGUOBJXRPXUSIJ-XHCCPWGMSA-N
XLogP5.76
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3S)-6-[[(1R)-4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[(3S)-6-[[(1R)-4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 90312763) is methyl 2-[(3S)-6-[[(1R)-4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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-[(3S)-6-[[(1R)-4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CN3CCc4ncccc4C3)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is DGUOBJXRPXUSIJ-XHCCPWGMSA-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/h2-6,8,11,14,19,27H,7,9-10,12-13,15-17H2,1H3/t19-,27-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-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 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 90312763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).