5-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C28H23F3N2O4 — CID 147013986

IUPAC5-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCc1ccc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)cc1C(F)(F)F
InChIInChI=1S/C28H23F3N2O4/c1-14-2-3-15(11-21(14)28(29,30)31)10-16(34)12-20-25-19-13-17(4-6-22(19)37-26(20)25)36-23-8-9-32-27-18(23)5-7-24(35)33-27/h2-4,6,8-9,11,13,20,25-26H,5,7,10,12H2,1H3,(H,32,33,35)/t20-,25-,26+/m0/s1
InChIKeyAUKNAYMFMKEKKS-YMSRPXOMSA-N
MW508.50 g/mol
LogP5.76
Rot. Bonds6

About 5-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

5-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 147013986) has the molecular formula C28H23F3N2O4 and a molecular weight of 508.50 g/mol. Its IUPAC name is 5-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name5-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID147013986
Molecular FormulaC28H23F3N2O4
Molecular Weight508.50 g/mol
Exact Mass508.16
IUPAC Name5-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCc1ccc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)cc1C(F)(F)F
InChIInChI=1S/C28H23F3N2O4/c1-14-2-3-15(11-21(14)28(29,30)31)10-16(34)12-20-25-19-13-17(4-6-22(19)37-26(20)25)36-23-8-9-32-27-18(23)5-7-24(35)33-27/h2-4,6,8-9,11,13,20,25-26H,5,7,10,12H2,1H3,(H,32,33,35)/t20-,25-,26+/m0/s1
InChIKeyAUKNAYMFMKEKKS-YMSRPXOMSA-N
XLogP5.76
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-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-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 147013986) is 5-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-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-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-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-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is Cc1ccc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)cc1C(F)(F)F.
What is the InChIKey of 5-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is AUKNAYMFMKEKKS-YMSRPXOMSA-N. The full InChI is InChI=1S/C28H23F3N2O4/c1-14-2-3-15(11-21(14)28(29,30)31)10-16(34)12-20-25-19-13-17(4-6-22(19)37-26(20)25)36-23-8-9-32-27-18(23)5-7-24(35)33-27/h2-4,6,8-9,11,13,20,25-26H,5,7,10,12H2,1H3,(H,32,33,35)/t20-,25-,26+/m0/s1.
What are the key properties of 5-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
5-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-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 508.50 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-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 147013986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).