1-[[(1S,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]oxy]-3-(2,6-difluorophenyl)urea

C24H18F2N4O5 — CID 135161585

IUPAC1-[[(1S,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]oxy]-3-(2,6-difluorophenyl)urea
SMILESO=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](ONC(=O)Nc5c(F)cccc5F)[C@H]3O4)ccnc2N1
InChIInChI=1S/C24H18F2N4O5/c25-14-2-1-3-15(26)20(14)29-24(32)30-35-22-19-13-10-11(4-6-16(13)34-21(19)22)33-17-8-9-27-23-12(17)5-7-18(31)28-23/h1-4,6,8-10,19,21-22H,5,7H2,(H,27,28,31)(H2,29,30,32)/t19-,21+,22+/m1/s1
InChIKeyYCLBWYAPLRGIKI-HJNYFJLDSA-N
MW480.43 g/mol
LogP4.02
Rot. Bonds5

About 1-[[(1S,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]oxy]-3-(2,6-difluorophenyl)urea

1-[[(1S,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]oxy]-3-(2,6-difluorophenyl)urea (PubChem CID 135161585) has the molecular formula C24H18F2N4O5 and a molecular weight of 480.43 g/mol. Its IUPAC name is 1-[[(1S,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]oxy]-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[[(1S,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]oxy]-3-(2,6-difluorophenyl)urea
PubChem CID135161585
Molecular FormulaC24H18F2N4O5
Molecular Weight480.43 g/mol
Exact Mass480.12
IUPAC Name1-[[(1S,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]oxy]-3-(2,6-difluorophenyl)urea
SMILESO=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](ONC(=O)Nc5c(F)cccc5F)[C@H]3O4)ccnc2N1
InChIInChI=1S/C24H18F2N4O5/c25-14-2-1-3-15(26)20(14)29-24(32)30-35-22-19-13-10-11(4-6-16(13)34-21(19)22)33-17-8-9-27-23-12(17)5-7-18(31)28-23/h1-4,6,8-10,19,21-22H,5,7H2,(H,27,28,31)(H2,29,30,32)/t19-,21+,22+/m1/s1
InChIKeyYCLBWYAPLRGIKI-HJNYFJLDSA-N
XLogP4.02
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[(1S,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]oxy]-3-(2,6-difluorophenyl)urea with MolForge

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Related Compounds

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-(3,5-difluorophenyl)urea
CID 90468845
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-[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-(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
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
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
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
5-[[(1S,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 165088600
5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 153185242
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

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,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]oxy]-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[[(1S,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]oxy]-3-(2,6-difluorophenyl)urea (CID 135161585) is 1-[[(1S,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]oxy]-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[[(1S,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]oxy]-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[[(1S,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]oxy]-3-(2,6-difluorophenyl)urea is O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](ONC(=O)Nc5c(F)cccc5F)[C@H]3O4)ccnc2N1.
What is the InChIKey of 1-[[(1S,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]oxy]-3-(2,6-difluorophenyl)urea?
The InChIKey is YCLBWYAPLRGIKI-HJNYFJLDSA-N. The full InChI is InChI=1S/C24H18F2N4O5/c25-14-2-1-3-15(26)20(14)29-24(32)30-35-22-19-13-10-11(4-6-16(13)34-21(19)22)33-17-8-9-27-23-12(17)5-7-18(31)28-23/h1-4,6,8-10,19,21-22H,5,7H2,(H,27,28,31)(H2,29,30,32)/t19-,21+,22+/m1/s1.
What are the key properties of 1-[[(1S,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]oxy]-3-(2,6-difluorophenyl)urea?
1-[[(1S,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]oxy]-3-(2,6-difluorophenyl)urea has a molecular weight of 480.43 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,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]oxy]-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 135161585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).