(13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];2-hydroxy-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone;2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone

C74H74BrN17O10 — CID 159676533

About (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];2-hydroxy-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone;2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone

(13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];2-hydroxy-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone;2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 159676533) has the molecular formula C74H74BrN17O10 and a molecular weight of 1441.42 g/mol. Its IUPAC name is (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];2-hydroxy-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone;2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];2-hydroxy-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone;2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone
• PubChem CID: 159676533
• Molecular Formula: C74H74BrN17O10
• Molecular Weight: 1441.42 g/mol
• Exact Mass: 1439.50
• IUPAC Name: (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];2-hydroxy-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone;2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone
• SMILES: Brc1ccc2nc3n(c2n1)[C@@]1(COC3)COc2ccccc21.C[C@H]1CN(c2ncc(-c3ccc4nc5n(c4n3)[C@@]3(COC5)COc4ccccc43)cn2)CCN1C(=O)CO.C[C@H]1CN(c2ncc(-c3ccc4nc5n(c4n3)[C@@]3(COC5)COc4ccccc43)cn2)CCN1C(=O)COC(C)(C)C
• InChI: InChI=1S/C31H35N7O4.C27H27N7O4.C16H12BrN3O2/c1-20-15-36(11-12-37(20)27(39)17-42-30(2,3)4)29-32-13-21(14-33-29)23-9-10-24-28(35-23)38-26(34-24)16-40-18-31(38)19-41-25-8-6-5-7-22(25)31;1-17-12-32(8-9-33(17)24(36)13-35)26-28-10-18(11-29-26)20-6-7-21-25(31-20)34-23(30-21)14-37-15-27(34)16-38-22-5-3-2-4-19(22)27;17-13-6-5-11-15(19-13)20-14(18-11)7-21-8-16(20)9-22-12-4-2-1-3-10(12)16/h5-10,13-14,20H,11-12,15-19H2,1-4H3;2-7,10-11,17,35H,8-9,12-16H2,1H3;1-6H,7-9H2/t20-,31-;17-,27-;16-/m000/s1
• InChIKey: MUQYEVXPTDKCTI-CDQUONSISA-N
• XLogP: 7.85
• TPSA: 275.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 7
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.42
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];2-hydroxy-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone;2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The IUPAC name of (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];2-hydroxy-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone;2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 159676533) is (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];2-hydroxy-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone;2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];2-hydroxy-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone;2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The canonical SMILES for (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];2-hydroxy-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone;2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone is Brc1ccc2nc3n(c2n1)[C@@]1(COC3)COc2ccccc21.C[C@H]1CN(c2ncc(-c3ccc4nc5n(c4n3)[C@@]3(COC5)COc4ccccc43)cn2)CCN1C(=O)CO.C[C@H]1CN(c2ncc(-c3ccc4nc5n(c4n3)[C@@]3(COC5)COc4ccccc43)cn2)CCN1C(=O)COC(C)(C)C.

What is the InChIKey of (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];2-hydroxy-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone;2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The InChIKey is MUQYEVXPTDKCTI-CDQUONSISA-N. The full InChI is InChI=1S/C31H35N7O4.C27H27N7O4.C16H12BrN3O2/c1-20-15-36(11-12-37(20)27(39)17-42-30(2,3)4)29-32-13-21(14-33-29)23-9-10-24-28(35-23)38-26(34-24)16-40-18-31(38)19-41-25-8-6-5-7-22(25)31;1-17-12-32(8-9-33(17)24(36)13-35)26-28-10-18(11-29-26)20-6-7-21-25(31-20)34-23(30-21)14-37-15-27(34)16-38-22-5-3-2-4-19(22)27;17-13-6-5-11-15(19-13)20-14(18-11)7-21-8-16(20)9-22-12-4-2-1-3-10(12)16/h5-10,13-14,20H,11-12,15-19H2,1-4H3;2-7,10-11,17,35H,8-9,12-16H2,1H3;1-6H,7-9H2/t20-,31-;17-,27-;16-/m000/s1.

What are the key properties of (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];2-hydroxy-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone;2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone?

(13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];2-hydroxy-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone;2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 1441.42 g/mol, XLogP of 7.85, 7 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];2-hydroxy-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone;2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 159676533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).