(1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one

C32H33BrFN7O5 — CID 153306693

About (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one

(1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one (PubChem CID 153306693) has the molecular formula C32H33BrFN7O5 and a molecular weight of 694.56 g/mol. Its IUPAC name is (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-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,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one
• PubChem CID: 153306693
• Molecular Formula: C32H33BrFN7O5
• Molecular Weight: 694.56 g/mol
• Exact Mass: 693.17
• IUPAC Name: (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-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)N2C[C@@]3(F)COCCCCOCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C32H33BrFN7O5/c1-19(42)29-24-11-21(23-13-35-20(2)36-14-23)5-7-25(24)41(39-29)15-28(43)40-17-32(34)12-26(40)31(44)38-30-22(6-8-27(33)37-30)16-45-9-3-4-10-46-18-32/h5-8,11,13-14,26H,3-4,9-10,12,15-18H2,1-2H3,(H,37,38,44)/t26-,32+/m0/s1
• InChIKey: JLMKDCUYQOJPCW-XYFQYJLHSA-N
• XLogP: 4.44
• TPSA: 141.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.56
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-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,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one (CID 153306693) is (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-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,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-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,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-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)N2C[C@@]3(F)COCCCCOCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one?

The InChIKey is JLMKDCUYQOJPCW-XYFQYJLHSA-N. The full InChI is InChI=1S/C32H33BrFN7O5/c1-19(42)29-24-11-21(23-13-35-20(2)36-14-23)5-7-25(24)41(39-29)15-28(43)40-17-32(34)12-26(40)31(44)38-30-22(6-8-27(33)37-30)16-45-9-3-4-10-46-18-32/h5-8,11,13-14,26H,3-4,9-10,12,15-18H2,1-2H3,(H,37,38,44)/t26-,32+/m0/s1.

What are the key properties of (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-11,16-dioxa-3,5,20-triazatricyclo[16.2.1.04,9]henicosa-4(9),5,7-trien-2-one?

(1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-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 694.56 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,18R)-20-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-18-fluoro-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 153306693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).