2-bromo-1-phenylethanone;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;phenacyl 5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;bis(5-[[1-(5-phenyl-1H-imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one)

C104H81BrN12O18 — CID 160829301

About 2-bromo-1-phenylethanone;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;phenacyl 5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;bis(5-[[1-(5-phenyl-1H-imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one)

2-bromo-1-phenylethanone;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;phenacyl 5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;bis(5-[[1-(5-phenyl-1H-imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one) (PubChem CID 160829301) has the molecular formula C104H81BrN12O18 and a molecular weight of 1866.76 g/mol. Its IUPAC name is 2-bromo-1-phenylethanone;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;phenacyl 5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;bis(5-[[1-(5-phenyl-1H-imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one).

Molecular Properties

• Compound Name: 2-bromo-1-phenylethanone;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;phenacyl 5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;bis(5-[[1-(5-phenyl-1H-imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one)
• PubChem CID: 160829301
• Molecular Formula: C104H81BrN12O18
• Molecular Weight: 1866.76 g/mol
• Exact Mass: 1864.50
• IUPAC Name: 2-bromo-1-phenylethanone;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;phenacyl 5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;bis(5-[[1-(5-phenyl-1H-imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one)
• SMILES: O=C(CBr)c1ccccc1.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3C(=O)O)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3C(=O)OCC(=O)c3ccccc3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3ncc(-c4ccccc4)[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3ncc(-c4ccccc4)[nH]3)ccnc2N1
• InChI: InChI=1S/2C26H20N4O3.C26H20N2O6.C18H14N2O5.C8H7BrO/c2*31-21-9-7-16-20(10-11-27-25(16)30-21)32-15-6-8-19-17(12-15)22-23(24(22)33-19)26-28-13-18(29-26)14-4-2-1-3-5-14;29-18(14-4-2-1-3-5-14)13-32-26(31)23-22-17-12-15(6-8-19(17)34-24(22)23)33-20-10-11-27-25-16(20)7-9-21(30)28-25;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;9-6-8(10)7-4-2-1-3-5-7/h2*1-6,8,10-13,22-24H,7,9H2,(H,28,29)(H,27,30,31);1-6,8,10-12,22-24H,7,9,13H2,(H,27,28,30);1,3,5-7,14-16H,2,4H2,(H,22,23)(H,19,20,21);1-5H,6H2
• InChIKey: SGOXXLBUIKYDDH-UHFFFAOYSA-N
• XLogP: 17.82
• TPSA: 396.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1866.76
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylethanone;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;phenacyl 5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;bis(5-[[1-(5-phenyl-1H-imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one)?

The IUPAC name of 2-bromo-1-phenylethanone;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;phenacyl 5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;bis(5-[[1-(5-phenyl-1H-imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one) (CID 160829301) is 2-bromo-1-phenylethanone;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;phenacyl 5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;bis(5-[[1-(5-phenyl-1H-imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one).

What is the SMILES notation for 2-bromo-1-phenylethanone;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;phenacyl 5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;bis(5-[[1-(5-phenyl-1H-imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one)?

The canonical SMILES for 2-bromo-1-phenylethanone;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;phenacyl 5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;bis(5-[[1-(5-phenyl-1H-imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one) is O=C(CBr)c1ccccc1.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3C(=O)O)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3C(=O)OCC(=O)c3ccccc3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3ncc(-c4ccccc4)[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3ncc(-c4ccccc4)[nH]3)ccnc2N1.

What is the InChIKey of 2-bromo-1-phenylethanone;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;phenacyl 5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;bis(5-[[1-(5-phenyl-1H-imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one)?

The InChIKey is SGOXXLBUIKYDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H20N4O3.C26H20N2O6.C18H14N2O5.C8H7BrO/c2*31-21-9-7-16-20(10-11-27-25(16)30-21)32-15-6-8-19-17(12-15)22-23(24(22)33-19)26-28-13-18(29-26)14-4-2-1-3-5-14;29-18(14-4-2-1-3-5-14)13-32-26(31)23-22-17-12-15(6-8-19(17)34-24(22)23)33-20-10-11-27-25-16(20)7-9-21(30)28-25;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;9-6-8(10)7-4-2-1-3-5-7/h2*1-6,8,10-13,22-24H,7,9H2,(H,28,29)(H,27,30,31);1-6,8,10-12,22-24H,7,9,13H2,(H,27,28,30);1,3,5-7,14-16H,2,4H2,(H,22,23)(H,19,20,21);1-5H,6H2.

What are the key properties of 2-bromo-1-phenylethanone;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;phenacyl 5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;bis(5-[[1-(5-phenyl-1H-imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one)?

2-bromo-1-phenylethanone;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;phenacyl 5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;bis(5-[[1-(5-phenyl-1H-imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one) has a molecular weight of 1866.76 g/mol, XLogP of 17.82, 19 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-phenylethanone;5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;phenacyl 5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate;bis(5-[[1-(5-phenyl-1H-imidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one) is sourced from PubChem (CID 160829301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).