3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

C121H121Br3F4N8O19Si — CID 123628679

About 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (PubChem CID 123628679) has the molecular formula C121H121Br3F4N8O19Si and a molecular weight of 2335.13 g/mol. Its IUPAC name is 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.

Molecular Properties

• Compound Name: 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
• PubChem CID: 123628679
• Molecular Formula: C121H121Br3F4N8O19Si
• Molecular Weight: 2335.13 g/mol
• Exact Mass: 2330.60
• IUPAC Name: 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
• SMILES: CC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(C[C@@H](O)CO)c1=O.CC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(C[C@@H]2COC(C)(C)O2)c1=O.CC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O3.CC[C@H](O)Cn1c(=O)c(C(C)=O)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c21
• InChI: InChI=1S/C36H43FN2O5Si.C30H28BrFN2O5.C28H26BrFN2O4.C27H24BrFN2O5/c1-22(2)45(23(3)4,24(5)6)43-21-30-19-39-33-32(38-18-28(34(33)44-30)17-26-13-15-29(37)16-14-26)35(31(25(7)40)36(39)41)42-20-27-11-9-8-10-12-27;1-18(35)24-28(37-16-20-7-5-4-6-8-20)26-27(34(29(24)36)15-23-17-38-30(2,3)39-23)25(31)21(14-33-26)13-19-9-11-22(32)12-10-19;1-3-22(34)15-32-26-24(29)20(13-18-9-11-21(30)12-10-18)14-31-25(26)27(23(17(2)33)28(32)35)36-16-19-7-5-4-6-8-19;1-16(33)22-26(36-15-18-5-3-2-4-6-18)24-25(31(27(22)35)13-21(34)14-32)23(28)19(12-30-24)11-17-7-9-20(29)10-8-17/h8-16,18,22-24,30H,17,19-21H2,1-7H3;4-12,14,23H,13,15-17H2,1-3H3;4-12,14,22,34H,3,13,15-16H2,1-2H3;2-10,12,21,32,34H,11,13-15H2,1H3/t30-;23-;22-;21-/m1101/s1
• InChIKey: SDFCAFUGEAVKCA-POQRGVDXSA-N
• XLogP: 23.15
• TPSA: 342.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 38
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2335.13
LogP ≤ 5	23.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?

The IUPAC name of 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (CID 123628679) is 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.

What is the SMILES notation for 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?

The canonical SMILES for 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is CC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(C[C@@H](O)CO)c1=O.CC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(C[C@@H]2COC(C)(C)O2)c1=O.CC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O3.CC[C@H](O)Cn1c(=O)c(C(C)=O)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c21.

What is the InChIKey of 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?

The InChIKey is SDFCAFUGEAVKCA-POQRGVDXSA-N. The full InChI is InChI=1S/C36H43FN2O5Si.C30H28BrFN2O5.C28H26BrFN2O4.C27H24BrFN2O5/c1-22(2)45(23(3)4,24(5)6)43-21-30-19-39-33-32(38-18-28(34(33)44-30)17-26-13-15-29(37)16-14-26)35(31(25(7)40)36(39)41)42-20-27-11-9-8-10-12-27;1-18(35)24-28(37-16-20-7-5-4-6-8-20)26-27(34(29(24)36)15-23-17-38-30(2,3)39-23)25(31)21(14-33-26)13-19-9-11-22(32)12-10-19;1-3-22(34)15-32-26-24(29)20(13-18-9-11-21(30)12-10-18)14-31-25(26)27(23(17(2)33)28(32)35)36-16-19-7-5-4-6-8-19;1-16(33)22-26(36-15-18-5-3-2-4-6-18)24-25(31(27(22)35)13-21(34)14-32)23(28)19(12-30-24)11-17-7-9-20(29)10-8-17/h8-16,18,22-24,30H,17,19-21H2,1-7H3;4-12,14,23H,13,15-17H2,1-3H3;4-12,14,22,34H,3,13,15-16H2,1-2H3;2-10,12,21,32,34H,11,13-15H2,1H3/t30-;23-;22-;21-/m1101/s1.

What are the key properties of 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?

3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one has a molecular weight of 2335.13 g/mol, XLogP of 23.15, 38 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one;(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-10-phenylmethoxy-3-[tri(propan-2-yl)silyloxymethyl]-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is sourced from PubChem (CID 123628679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).