1-[(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-[[3-(trifluoromethyl)phenyl]methyl]urea

C26H21F3N4O4 — CID 135161589

IUPAC1-[(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-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C1CCc2c(Oc3ccc4c(c3)[C@H]3C(NC(=O)NCc5cccc(C(F)(F)F)c5)[C@H]3O4)ccnc2N1
InChIInChI=1S/C26H21F3N4O4/c27-26(28,29)14-3-1-2-13(10-14)12-31-25(35)33-22-21-17-11-15(4-6-18(17)37-23(21)22)36-19-8-9-30-24-16(19)5-7-20(34)32-24/h1-4,6,8-11,21-23H,5,7,12H2,(H,30,32,34)(H2,31,33,35)/t21-,22?,23-/m0/s1
InChIKeyGFMCDLOTANSQPT-LIMDNCRJSA-N
MW510.47 g/mol
LogP4.50
Rot. Bonds5

About 1-[(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-[[3-(trifluoromethyl)phenyl]methyl]urea

1-[(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-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 135161589) has the molecular formula C26H21F3N4O4 and a molecular weight of 510.47 g/mol. Its IUPAC name is 1-[(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-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(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-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID135161589
Molecular FormulaC26H21F3N4O4
Molecular Weight510.47 g/mol
Exact Mass510.15
IUPAC Name1-[(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-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C1CCc2c(Oc3ccc4c(c3)[C@H]3C(NC(=O)NCc5cccc(C(F)(F)F)c5)[C@H]3O4)ccnc2N1
InChIInChI=1S/C26H21F3N4O4/c27-26(28,29)14-3-1-2-13(10-14)12-31-25(35)33-22-21-17-11-15(4-6-18(17)37-23(21)22)36-19-8-9-30-24-16(19)5-7-20(34)32-24/h1-4,6,8-11,21-23H,5,7,12H2,(H,30,32,34)(H2,31,33,35)/t21-,22?,23-/m0/s1
InChIKeyGFMCDLOTANSQPT-LIMDNCRJSA-N
XLogP4.50
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(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-[[3-(trifluoromethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 123670048
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-(trifluoromethyl)phenyl]urea
CID 90468926
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-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 90469334
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-[(dimethylamino)methyl]phenyl]urea
CID 90468999
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-(2,4-difluorophenyl)urea
CID 90469003
1-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,3,5-trifluorophenyl)urea
CID 123412489
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-(3,4-dimethoxyphenyl)urea
CID 90468703
1-(2-methoxy-4-pyridinyl)-3-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]urea
CID 123599621
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]-3-(1-cyanocyclopropyl)benzamide
CID 86763894
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-[(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
5-[[(1R)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 162569950

Frequently Asked Questions

What is the IUPAC name of 1-[(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-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(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-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 135161589) is 1-[(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-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(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-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(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-[[3-(trifluoromethyl)phenyl]methyl]urea is O=C1CCc2c(Oc3ccc4c(c3)[C@H]3C(NC(=O)NCc5cccc(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.
What is the InChIKey of 1-[(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-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is GFMCDLOTANSQPT-LIMDNCRJSA-N. The full InChI is InChI=1S/C26H21F3N4O4/c27-26(28,29)14-3-1-2-13(10-14)12-31-25(35)33-22-21-17-11-15(4-6-18(17)37-23(21)22)36-19-8-9-30-24-16(19)5-7-20(34)32-24/h1-4,6,8-11,21-23H,5,7,12H2,(H,30,32,34)(H2,31,33,35)/t21-,22?,23-/m0/s1.
What are the key properties of 1-[(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-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-[(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-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 510.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 135161589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).