4-fluoro-5-methylbenzene-1,2-diamine;5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C50H42F2N8O8 — CID 161312239

IUPAC4-fluoro-5-methylbenzene-1,2-diamine;5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCc1cc(N)c(N)cc1F.Cc1cc2[nH]c(C3C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5C43)nc2cc1F.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3C(=O)O)ccnc2N1
InChIInChI=1S/C25H19FN4O3.C18H14N2O5.C7H9FN2/c1-11-8-16-17(10-15(11)26)29-25(28-16)22-21-14-9-12(2-4-18(14)33-23(21)22)32-19-6-7-27-24-13(19)3-5-20(31)30-24;21-13-4-2-9-12(5-6-19-17(9)20-13)24-8-1-3-11-10(7-8)14-15(18(22)23)16(14)25-11;1-4-2-6(9)7(10)3-5(4)8/h2,4,6-10,21-23H,3,5H2,1H3,(H,28,29)(H,27,30,31);1,3,5-7,14-16H,2,4H2,(H,22,23)(H,19,20,21);2-3H,9-10H2,1H3
InChIKeyVJAUUPNUZZTEQY-UHFFFAOYSA-N
MW920.93 g/mol
LogP8.34
Rot. Bonds6

About 4-fluoro-5-methylbenzene-1,2-diamine;5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

4-fluoro-5-methylbenzene-1,2-diamine;5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 161312239) has the molecular formula C50H42F2N8O8 and a molecular weight of 920.93 g/mol. Its IUPAC name is 4-fluoro-5-methylbenzene-1,2-diamine;5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-5-methylbenzene-1,2-diamine;5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID161312239
Molecular FormulaC50H42F2N8O8
Molecular Weight920.93 g/mol
Exact Mass920.31
IUPAC Name4-fluoro-5-methylbenzene-1,2-diamine;5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCc1cc(N)c(N)cc1F.Cc1cc2[nH]c(C3C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5C43)nc2cc1F.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3C(=O)O)ccnc2N1
InChIInChI=1S/C25H19FN4O3.C18H14N2O5.C7H9FN2/c1-11-8-16-17(10-15(11)26)29-25(28-16)22-21-14-9-12(2-4-18(14)33-23(21)22)32-19-6-7-27-24-13(19)3-5-20(31)30-24;21-13-4-2-9-12(5-6-19-17(9)20-13)24-8-1-3-11-10(7-8)14-15(18(22)23)16(14)25-11;1-4-2-6(9)7(10)3-5(4)8/h2,4,6-10,21-23H,3,5H2,1H3,(H,28,29)(H,27,30,31);1,3,5-7,14-16H,2,4H2,(H,22,23)(H,19,20,21);2-3H,9-10H2,1H3
InChIKeyVJAUUPNUZZTEQY-UHFFFAOYSA-N
XLogP8.34
TPSA238.92 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500920.93
LogP ≤ 58.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-fluoro-5-methylbenzene-1,2-diamine;5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methylbenzene-1,2-diamine;5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The IUPAC name of 4-fluoro-5-methylbenzene-1,2-diamine;5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 161312239) is 4-fluoro-5-methylbenzene-1,2-diamine;5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-5-methylbenzene-1,2-diamine;5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The canonical SMILES for 4-fluoro-5-methylbenzene-1,2-diamine;5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is Cc1cc(N)c(N)cc1F.Cc1cc2[nH]c(C3C4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5C43)nc2cc1F.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3C(=O)O)ccnc2N1.
What is the InChIKey of 4-fluoro-5-methylbenzene-1,2-diamine;5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is VJAUUPNUZZTEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3.C18H14N2O5.C7H9FN2/c1-11-8-16-17(10-15(11)26)29-25(28-16)22-21-14-9-12(2-4-18(14)33-23(21)22)32-19-6-7-27-24-13(19)3-5-20(31)30-24;21-13-4-2-9-12(5-6-19-17(9)20-13)24-8-1-3-11-10(7-8)14-15(18(22)23)16(14)25-11;1-4-2-6(9)7(10)3-5(4)8/h2,4,6-10,21-23H,3,5H2,1H3,(H,28,29)(H,27,30,31);1,3,5-7,14-16H,2,4H2,(H,22,23)(H,19,20,21);2-3H,9-10H2,1H3.
What are the key properties of 4-fluoro-5-methylbenzene-1,2-diamine;5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
4-fluoro-5-methylbenzene-1,2-diamine;5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 920.93 g/mol, XLogP of 8.34, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methylbenzene-1,2-diamine;5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 161312239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).