N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide

C32H33F3N6O4 — CID 134814164

IUPACN-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)[C@@H]1CN(Cc2ccc(C(=O)N[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CCN1
InChIInChI=1S/C32H33F3N6O4/c1-40(2)25-16-41(12-11-36-25)15-18-4-3-17(13-22(18)32(33,34)35)31(43)39-28-27-21-14-19(5-7-23(21)45-29(27)28)44-24-9-10-37-30-20(24)6-8-26(42)38-30/h3-5,7,9-10,13-14,25,27-29,36H,6,8,11-12,15-16H2,1-2H3,(H,39,43)(H,37,38,42)/t25-,27+,28+,29+/m1/s1
InChIKeySABATKMFVISBCV-ZIZDPRJYSA-N
MW622.65 g/mol
LogP3.73
Rot. Bonds7

About N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide

N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 134814164) has the molecular formula C32H33F3N6O4 and a molecular weight of 622.65 g/mol. Its IUPAC name is N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID134814164
Molecular FormulaC32H33F3N6O4
Molecular Weight622.65 g/mol
Exact Mass622.25
IUPAC NameN-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)[C@@H]1CN(Cc2ccc(C(=O)N[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CCN1
InChIInChI=1S/C32H33F3N6O4/c1-40(2)25-16-41(12-11-36-25)15-18-4-3-17(13-22(18)32(33,34)35)31(43)39-28-27-21-14-19(5-7-23(21)45-29(27)28)44-24-9-10-37-30-20(24)6-8-26(42)38-30/h3-5,7,9-10,13-14,25,27-29,36H,6,8,11-12,15-16H2,1-2H3,(H,39,43)(H,37,38,42)/t25-,27+,28+,29+/m1/s1
InChIKeySABATKMFVISBCV-ZIZDPRJYSA-N
XLogP3.73
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.65
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide (CID 134814164) is N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide is CN(C)[C@@H]1CN(Cc2ccc(C(=O)N[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CCN1.
What is the InChIKey of N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SABATKMFVISBCV-ZIZDPRJYSA-N. The full InChI is InChI=1S/C32H33F3N6O4/c1-40(2)25-16-41(12-11-36-25)15-18-4-3-17(13-22(18)32(33,34)35)31(43)39-28-27-21-14-19(5-7-23(21)45-29(27)28)44-24-9-10-37-30-20(24)6-8-26(42)38-30/h3-5,7,9-10,13-14,25,27-29,36H,6,8,11-12,15-16H2,1-2H3,(H,39,43)(H,37,38,42)/t25-,27+,28+,29+/m1/s1.
What are the key properties of N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide?
N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 622.65 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[[(3R)-3-(dimethylamino)piperazin-1-yl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134814164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).