N-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methylidene]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide

C31H28F3N5O4 — CID 162568844

IUPACN-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methylidene]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide
SMILESCN1CCN(c2ccc(C(=O)/N=C/C3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H28F3N5O4/c1-38-10-12-39(13-11-38)23-5-2-17(14-22(23)31(32,33)34)30(41)36-16-21-27-20-15-18(3-6-24(20)43-28(21)27)42-25-8-9-35-29-19(25)4-7-26(40)37-29/h2-3,5-6,8-9,14-16,21,27-28H,4,7,10-13H2,1H3,(H,35,37,40)/b36-16+/t21?,27-,28+/m0/s1
InChIKeyGBOAJWZNVDWBRW-PZLFKQBFSA-N
MW591.59 g/mol
LogP4.91
Rot. Bonds5

About N-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methylidene]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide

N-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methylidene]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide (PubChem CID 162568844) has the molecular formula C31H28F3N5O4 and a molecular weight of 591.59 g/mol. Its IUPAC name is N-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methylidene]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methylidene]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide
PubChem CID162568844
Molecular FormulaC31H28F3N5O4
Molecular Weight591.59 g/mol
Exact Mass591.21
IUPAC NameN-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methylidene]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide
SMILESCN1CCN(c2ccc(C(=O)/N=C/C3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H28F3N5O4/c1-38-10-12-39(13-11-38)23-5-2-17(14-22(23)31(32,33)34)30(41)36-16-21-27-20-15-18(3-6-24(20)43-28(21)27)42-25-8-9-35-29-19(25)4-7-26(40)37-29/h2-3,5-6,8-9,14-16,21,27-28H,4,7,10-13H2,1H3,(H,35,37,40)/b36-16+/t21?,27-,28+/m0/s1
InChIKeyGBOAJWZNVDWBRW-PZLFKQBFSA-N
XLogP4.91
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methylidene]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

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
1-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea
CID 129191989
5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 157226029
5-[[(1S,1aR,6bR)-1-[2-[4-[[(3S)-3-methylpiperidin-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 158461496
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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 129189453
1-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-ylidene]-λ3-iodanyl]-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea
CID 162570278
4-[(3,5-dimethylpiperazin-1-yl)methyl]-N-[[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methyl]-3-(trifluoromethyl)benzamide
CID 123840024
5-[[(1S,1aR,6bR)-1-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 149444267
ethyl (1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
CID 140919947
5-[[(1R,1aR,6bR)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1R,1aS,6bS)-1-[2-[4-[(4-ethylpiperazin-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;hydrochloride
CID 158705780
1-[(1R,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]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
CID 90469402
N-[(2R,3S)-3-methyl-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-2,3-dihydro-1-benzofuran-2-yl]-4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 129189454

Frequently Asked Questions

What is the IUPAC name of N-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methylidene]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methylidene]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide (CID 162568844) is N-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methylidene]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methylidene]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methylidene]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide is CN1CCN(c2ccc(C(=O)/N=C/C3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methylidene]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is GBOAJWZNVDWBRW-PZLFKQBFSA-N. The full InChI is InChI=1S/C31H28F3N5O4/c1-38-10-12-39(13-11-38)23-5-2-17(14-22(23)31(32,33)34)30(41)36-16-21-27-20-15-18(3-6-24(20)43-28(21)27)42-25-8-9-35-29-19(25)4-7-26(40)37-29/h2-3,5-6,8-9,14-16,21,27-28H,4,7,10-13H2,1H3,(H,35,37,40)/b36-16+/t21?,27-,28+/m0/s1.
What are the key properties of N-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methylidene]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide?
N-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methylidene]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 591.59 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]methylidene]-4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162568844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).