(1S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-iodo-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one

C32H33BrIN7O5 — CID 174097878

About (1S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-iodo-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one

(1S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-iodo-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one (PubChem CID 174097878) has the molecular formula C32H33BrIN7O5 and a molecular weight of 802.47 g/mol. Its IUPAC name is (1S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-iodo-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one.

Molecular Properties

• Compound Name: (1S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-iodo-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one
• PubChem CID: 174097878
• Molecular Formula: C32H33BrIN7O5
• Molecular Weight: 802.47 g/mol
• Exact Mass: 801.08
• IUPAC Name: (1S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-iodo-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](I)C3COCCCCOCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C32H33BrIN7O5/c1-18(42)29-24-11-20(23-13-35-19(2)36-14-23)5-7-25(24)40(39-29)15-28(43)41-26-12-22(30(41)34)17-46-10-4-3-9-45-16-21-6-8-27(33)37-31(21)38-32(26)44/h5-8,11,13-14,22,26,30H,3-4,9-10,12,15-17H2,1-2H3,(H,37,38,44)/t22?,26-,30-/m0/s1
• InChIKey: SDXWUCALVDTXGV-RWMHTRQUSA-N
• XLogP: 5.11
• TPSA: 141.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.47
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-iodo-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one?

The IUPAC name of (1S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-iodo-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one (CID 174097878) is (1S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-iodo-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one.

What is the SMILES notation for (1S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-iodo-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one?

The canonical SMILES for (1S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-iodo-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one is CC(=O)c1nn(CC(=O)N2[C@H](I)C3COCCCCOCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-iodo-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one?

The InChIKey is SDXWUCALVDTXGV-RWMHTRQUSA-N. The full InChI is InChI=1S/C32H33BrIN7O5/c1-18(42)29-24-11-20(23-13-35-19(2)36-14-23)5-7-25(24)40(39-29)15-28(43)41-26-12-22(30(41)34)17-46-10-4-3-9-45-16-21-6-8-27(33)37-31(21)38-32(26)44/h5-8,11,13-14,22,26,30H,3-4,9-10,12,15-17H2,1-2H3,(H,37,38,44)/t22?,26-,30-/m0/s1.

What are the key properties of (1S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-iodo-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one?

(1S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-iodo-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one has a molecular weight of 802.47 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,19R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-19-iodo-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one is sourced from PubChem (CID 174097878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).