(1R,7E,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-10-oxa-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one

C35H32BrN9O4 — CID 153306833

About (1R,7E,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-10-oxa-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one

(1R,7E,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-10-oxa-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one (PubChem CID 153306833) has the molecular formula C35H32BrN9O4 and a molecular weight of 722.60 g/mol. Its IUPAC name is (1R,7E,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-10-oxa-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one.

Molecular Properties

• Compound Name: (1R,7E,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-10-oxa-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one
• PubChem CID: 153306833
• Molecular Formula: C35H32BrN9O4
• Molecular Weight: 722.60 g/mol
• Exact Mass: 721.18
• IUPAC Name: (1R,7E,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-10-oxa-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)Cn2ccc(n2)/C=C\COCc2ccc(Br)nc2NC3=O)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C35H32BrN9O4/c1-20(46)32-26-12-22(24-15-37-21(2)38-16-24)5-7-27(26)44(42-32)17-31(47)45-28-13-35(14-29(35)45)19-43-10-9-25(41-43)4-3-11-49-18-23-6-8-30(36)39-33(23)40-34(28)48/h3-10,12,15-16,28-29H,11,13-14,17-19H2,1-2H3,(H,39,40,48)/b4-3-/t28-,29+,35-/m0/s1
• InChIKey: QHYPNTRSTVAFAR-WRAOFJFOSA-N
• XLogP: 4.60
• TPSA: 150.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.60
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,7E,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-10-oxa-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one?

The IUPAC name of (1R,7E,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-10-oxa-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one (CID 153306833) is (1R,7E,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-10-oxa-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one.

What is the SMILES notation for (1R,7E,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-10-oxa-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one?

The canonical SMILES for (1R,7E,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-10-oxa-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)Cn2ccc(n2)/C=C\COCc2ccc(Br)nc2NC3=O)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1R,7E,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-10-oxa-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one?

The InChIKey is QHYPNTRSTVAFAR-WRAOFJFOSA-N. The full InChI is InChI=1S/C35H32BrN9O4/c1-20(46)32-26-12-22(24-15-37-21(2)38-16-24)5-7-27(26)44(42-32)17-31(47)45-28-13-35(14-29(35)45)19-43-10-9-25(41-43)4-3-11-49-18-23-6-8-30(36)39-33(23)40-34(28)48/h3-10,12,15-16,28-29H,11,13-14,17-19H2,1-2H3,(H,39,40,48)/b4-3-/t28-,29+,35-/m0/s1.

What are the key properties of (1R,7E,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-10-oxa-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one?

(1R,7E,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-10-oxa-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one has a molecular weight of 722.60 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7E,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-15-bromo-10-oxa-3,16,18,21,25-pentazapentacyclo[18.3.1.13,6.01,22.012,17]pentacosa-4,6(25),7,12(17),13,15-hexaen-19-one is sourced from PubChem (CID 153306833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).