N-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C31H30F3N5O5 — CID 121377603

IUPACN-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)N[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6COC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H30F3N5O5/c1-2-38-9-11-39(12-10-38)15-18-4-3-17(13-22(18)31(32,33)34)29(40)36-26-25-20-14-19(5-6-23(20)44-27(25)26)43-24-7-8-35-28-21(24)16-42-30(41)37-28/h3-8,13-14,25-27H,2,9-12,15-16H2,1H3,(H,36,40)(H,35,37,41)/t25-,26-,27-/m0/s1
InChIKeySJYYQCWAHXFERH-QKDODKLFSA-N
MW609.61 g/mol
LogP4.75
Rot. Bonds7

About N-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 121377603) has the molecular formula C31H30F3N5O5 and a molecular weight of 609.61 g/mol. Its IUPAC name is N-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID121377603
Molecular FormulaC31H30F3N5O5
Molecular Weight609.61 g/mol
Exact Mass609.22
IUPAC NameN-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)N[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6COC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H30F3N5O5/c1-2-38-9-11-39(12-10-38)15-18-4-3-17(13-22(18)31(32,33)34)29(40)36-26-25-20-14-19(5-6-23(20)44-27(25)26)43-24-7-8-35-28-21(24)16-42-30(41)37-28/h3-8,13-14,25-27H,2,9-12,15-16H2,1H3,(H,36,40)(H,35,37,41)/t25-,26-,27-/m0/s1
InChIKeySJYYQCWAHXFERH-QKDODKLFSA-N
XLogP4.75
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.61
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

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
N-[(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]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide
CID 86764541
4-[(4-ethylpiperazin-1-yl)methyl]-3-methoxy-N-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]benzamide
CID 123347150
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
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
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
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-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 148918626
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
5-(1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yloxy)-3,4-dihydro-1H-1,8-naphthyridin-2-one;N-methylmethanamine;4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 144764358
4-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;4-[[(1S,1aR,6bR)-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-N-methylpyridine-2-carboxamide;tert-butyl N-[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamate;hydrochloride
CID 158087306
5-[[(1S,1aR,6bR)-1-[2-[3-bromo-4-[(4-ethylpiperazin-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;5-[[(1S,1aR,6bR)-1-[2-[3-chloro-4-[(4-ethylpiperazin-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;5-[[(1S,1aR,6bR)-1-[2-[4-[[4-(dimethylamino)piperidin-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-(2-hydroxyethyl)piperazin-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-[[(3R)-3-hydroxypiperidin-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 158172820

Frequently Asked Questions

What is the IUPAC name of N-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 121377603) is N-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)N[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6COC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SJYYQCWAHXFERH-QKDODKLFSA-N. The full InChI is InChI=1S/C31H30F3N5O5/c1-2-38-9-11-39(12-10-38)15-18-4-3-17(13-22(18)31(32,33)34)29(40)36-26-25-20-14-19(5-6-23(20)44-27(25)26)43-24-7-8-35-28-21(24)16-42-30(41)37-28/h3-8,13-14,25-27H,2,9-12,15-16H2,1H3,(H,36,40)(H,35,37,41)/t25-,26-,27-/m0/s1.
What are the key properties of N-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 609.61 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,1aS,6bS)-5-[(2-oxo-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 121377603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).