1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea

C26H25FN4O4 — CID 129191889

IUPAC1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea
SMILESC=C1/C(=C\C=C(/C)Oc2ccnc3c2CCC(=O)N3)O[C@@H]2[C@@H](NC(=O)Nc3ccc(F)c(C)c3)[C@H]12
InChIInChI=1S/C26H25FN4O4/c1-13-12-16(5-7-18(13)27)29-26(33)31-23-22-15(3)19(35-24(22)23)8-4-14(2)34-20-10-11-28-25-17(20)6-9-21(32)30-25/h4-5,7-8,10-12,22-24H,3,6,9H2,1-2H3,(H,28,30,32)(H2,29,31,33)/b14-4+,19-8+/t22-,23-,24-/m0/s1
InChIKeyGNCYSEOWFKDVPY-AXTDETLUSA-N
MW476.51 g/mol
LogP4.36
Rot. Bonds5

About 1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea

1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea (PubChem CID 129191889) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea
PubChem CID129191889
Molecular FormulaC26H25FN4O4
Molecular Weight476.51 g/mol
Exact Mass476.19
IUPAC Name1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea
SMILESC=C1/C(=C\C=C(/C)Oc2ccnc3c2CCC(=O)N3)O[C@@H]2[C@@H](NC(=O)Nc3ccc(F)c(C)c3)[C@H]12
InChIInChI=1S/C26H25FN4O4/c1-13-12-16(5-7-18(13)27)29-26(33)31-23-22-15(3)19(35-24(22)23)8-4-14(2)34-20-10-11-28-25-17(20)6-9-21(32)30-25/h4-5,7-8,10-12,22-24H,3,6,9H2,1-2H3,(H,28,30,32)(H2,29,31,33)/b14-4+,19-8+/t22-,23-,24-/m0/s1
InChIKeyGNCYSEOWFKDVPY-AXTDETLUSA-N
XLogP4.36
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea with MolForge

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Related Compounds

1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
CID 130330696
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-(2,4-difluorophenyl)urea
CID 90469003
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-[4-[(dimethylamino)methyl]phenyl]urea
CID 90468999
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-[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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
CID 90469402
1-cyclopropyl-3-[(1S,2S,3S)-2-[(3E,5E)-3-hydroxy-6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]hepta-1,3,5-trien-2-yl]-1-bicyclo[1.1.0]butanyl]urea
CID 129191956
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea (CID 129191889) is 1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea is C=C1/C(=C\C=C(/C)Oc2ccnc3c2CCC(=O)N3)O[C@@H]2[C@@H](NC(=O)Nc3ccc(F)c(C)c3)[C@H]12.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea?
The InChIKey is GNCYSEOWFKDVPY-AXTDETLUSA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-13-12-16(5-7-18(13)27)29-26(33)31-23-22-15(3)19(35-24(22)23)8-4-14(2)34-20-10-11-28-25-17(20)6-9-21(32)30-25/h4-5,7-8,10-12,22-24H,3,6,9H2,1-2H3,(H,28,30,32)(H2,29,31,33)/b14-4+,19-8+/t22-,23-,24-/m0/s1.
What are the key properties of 1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea?
1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea has a molecular weight of 476.51 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea is sourced from PubChem (CID 129191889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).