1-[(1S,1aS,6bS)-5-[[2-[[4-[[(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]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

C51H37F7N8O8 — CID 146383171

IUPAC1-[(1S,1aS,6bS)-5-[[2-[[4-[[(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]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESO=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](NC(=O)Nc5ccc(Cc6cc(Oc7ccc8c(c7)[C@H]7[C@H](NC(=O)Nc9ccc(F)c(C(F)(F)F)c9)[C@H]7O8)c7c(n6)NC(=O)CC7)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1
InChIInChI=1S/C51H37F7N8O8/c52-33-8-3-23(17-32(33)51(56,57)58)62-49(70)66-43-41-30-20-26(5-10-35(30)74-45(41)43)72-37-18-24(60-47-28(37)7-12-39(68)64-47)15-21-1-2-22(16-31(21)50(53,54)55)61-48(69)65-42-40-29-19-25(4-9-34(29)73-44(40)42)71-36-13-14-59-46-27(36)6-11-38(67)63-46/h1-5,8-10,13-14,16-20,40-45H,6-7,11-12,15H2,(H,59,63,67)(H,60,64,68)(H2,61,65,69)(H2,62,66,70)/t40-,41-,42-,43-,44-,45-/m0/s1
InChIKeyFDFVYDACOXDDPZ-RCWIFLETSA-N
MW1022.89 g/mol
LogP9.70
Rot. Bonds10

About 1-[(1S,1aS,6bS)-5-[[2-[[4-[[(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]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

1-[(1S,1aS,6bS)-5-[[2-[[4-[[(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]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 146383171) has the molecular formula C51H37F7N8O8 and a molecular weight of 1022.89 g/mol. Its IUPAC name is 1-[(1S,1aS,6bS)-5-[[2-[[4-[[(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]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,1aS,6bS)-5-[[2-[[4-[[(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]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
PubChem CID146383171
Molecular FormulaC51H37F7N8O8
Molecular Weight1022.89 g/mol
Exact Mass1022.26
IUPAC Name1-[(1S,1aS,6bS)-5-[[2-[[4-[[(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]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESO=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](NC(=O)Nc5ccc(Cc6cc(Oc7ccc8c(c7)[C@H]7[C@H](NC(=O)Nc9ccc(F)c(C(F)(F)F)c9)[C@H]7O8)c7c(n6)NC(=O)CC7)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1
InChIInChI=1S/C51H37F7N8O8/c52-33-8-3-23(17-32(33)51(56,57)58)62-49(70)66-43-41-30-20-26(5-10-35(30)74-45(41)43)72-37-18-24(60-47-28(37)7-12-39(68)64-47)15-21-1-2-22(16-31(21)50(53,54)55)61-48(69)65-42-40-29-19-25(4-9-34(29)73-44(40)42)71-36-13-14-59-46-27(36)6-11-38(67)63-46/h1-5,8-10,13-14,16-20,40-45H,6-7,11-12,15H2,(H,59,63,67)(H,60,64,68)(H2,61,65,69)(H2,62,66,70)/t40-,41-,42-,43-,44-,45-/m0/s1
InChIKeyFDFVYDACOXDDPZ-RCWIFLETSA-N
XLogP9.70
TPSA203.16 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.89
LogP ≤ 59.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 1-[(1S,1aS,6bS)-5-[[2-[[4-[[(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]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,1aS,6bS)-5-[[2-[[4-[[(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]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1S,1aS,6bS)-5-[[2-[[4-[[(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]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 146383171) is 1-[(1S,1aS,6bS)-5-[[2-[[4-[[(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]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S,1aS,6bS)-5-[[2-[[4-[[(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]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1S,1aS,6bS)-5-[[2-[[4-[[(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]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](NC(=O)Nc5ccc(Cc6cc(Oc7ccc8c(c7)[C@H]7[C@H](NC(=O)Nc9ccc(F)c(C(F)(F)F)c9)[C@H]7O8)c7c(n6)NC(=O)CC7)c(C(F)(F)F)c5)[C@H]3O4)ccnc2N1.
What is the InChIKey of 1-[(1S,1aS,6bS)-5-[[2-[[4-[[(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]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is FDFVYDACOXDDPZ-RCWIFLETSA-N. The full InChI is InChI=1S/C51H37F7N8O8/c52-33-8-3-23(17-32(33)51(56,57)58)62-49(70)66-43-41-30-20-26(5-10-35(30)74-45(41)43)72-37-18-24(60-47-28(37)7-12-39(68)64-47)15-21-1-2-22(16-31(21)50(53,54)55)61-48(69)65-42-40-29-19-25(4-9-34(29)73-44(40)42)71-36-13-14-59-46-27(36)6-11-38(67)63-46/h1-5,8-10,13-14,16-20,40-45H,6-7,11-12,15H2,(H,59,63,67)(H,60,64,68)(H2,61,65,69)(H2,62,66,70)/t40-,41-,42-,43-,44-,45-/m0/s1.
What are the key properties of 1-[(1S,1aS,6bS)-5-[[2-[[4-[[(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]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
1-[(1S,1aS,6bS)-5-[[2-[[4-[[(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]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 1022.89 g/mol, XLogP of 9.70, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,1aS,6bS)-5-[[2-[[4-[[(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]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]-7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 146383171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).