5-[[(1S,1aR,6bR)-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 147047887

IUPAC5-[[(1S,1aR,6bR)-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
SMILESCN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1
InChIInChI=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)/t23-,29-,30+/m0/s1
InChIKeyBASVAZGXSQVGJR-KEPSJGTLSA-N
MW592.62 g/mol
LogP5.27
Rot. Bonds7

About 5-[[(1S,1aR,6bR)-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-[[(1S,1aR,6bR)-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 147047887) has the molecular formula C32H31F3N4O4 and a molecular weight of 592.62 g/mol. Its IUPAC name is 5-[[(1S,1aR,6bR)-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 Name5-[[(1S,1aR,6bR)-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 CID147047887
Molecular FormulaC32H31F3N4O4
Molecular Weight592.62 g/mol
Exact Mass592.23
IUPAC Name5-[[(1S,1aR,6bR)-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
SMILESCN1CCN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1
InChIInChI=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)/t23-,29-,30+/m0/s1
InChIKeyBASVAZGXSQVGJR-KEPSJGTLSA-N
XLogP5.27
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[(1S,1aR,6bR)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,1aR,6bR)-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-[[(1S,1aR,6bR)-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 147047887) is 5-[[(1S,1aR,6bR)-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-[[(1S,1aR,6bR)-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-[[(1S,1aR,6bR)-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)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.
What is the InChIKey of 5-[[(1S,1aR,6bR)-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-KEPSJGTLSA-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)/t23-,29-,30+/m0/s1.
What are the key properties of 5-[[(1S,1aR,6bR)-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-[[(1S,1aR,6bR)-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-[[(1S,1aR,6bR)-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 147047887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).