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

C32H31F3N4O4 — CID 161456605

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

5-[[1-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 161456605) has the molecular formula C32H31F3N4O4 and a molecular weight of 592.62 g/mol. Its IUPAC name is 5-[[1-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 5-[[1-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• PubChem CID: 161456605
• Molecular Formula: C32H31F3N4O4
• Molecular Weight: 592.62 g/mol
• Exact Mass: 592.23
• IUPAC Name: 5-[[1-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• SMILES: CN1CCN(Cc2ccc(C(=O)CC3C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5C34)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H31F3N4O4/c1-38-10-12-39(13-11-38)17-19-3-2-18(14-24(19)32(33,34)35)25(40)16-23-29-22-15-20(4-6-26(22)43-30(23)29)42-27-8-9-36-31-21(27)5-7-28(41)37-31/h2-4,6,8-9,14-15,23,29-30H,5,7,10-13,16-17H2,1H3,(H,36,37,41)
• InChIKey: BASVAZGXSQVGJR-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[[1-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 161456605) is 5-[[1-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[[1-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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-[[1-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is CN1CCN(Cc2ccc(C(=O)CC3C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5C34)cc2C(F)(F)F)CC1.

What is the InChIKey of 5-[[1-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The InChIKey is BASVAZGXSQVGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O4/c1-38-10-12-39(13-11-38)17-19-3-2-18(14-24(19)32(33,34)35)25(40)16-23-29-22-15-20(4-6-26(22)43-30(23)29)42-27-8-9-36-31-21(27)5-7-28(41)37-31/h2-4,6,8-9,14-15,23,29-30H,5,7,10-13,16-17H2,1H3,(H,36,37,41).

What are the key properties of 5-[[1-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

5-[[1-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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 592.62 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-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 161456605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).