(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione

C34H36BrFN8O5 — CID 146757174

IUPAC(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione
SMILESCC(=O)c1nn(CC(=O)N2C[C@@]3(F)CNC(=O)CCCCCOCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H36BrFN8O5/c1-20(45)31-25-12-22(24-14-37-21(2)38-15-24)7-9-26(25)44(42-31)16-30(47)43-19-34(36)13-27(43)33(48)41-32-23(8-10-28(35)40-32)17-49-11-5-3-4-6-29(46)39-18-34/h7-10,12,14-15,27H,3-6,11,13,16-19H2,1-2H3,(H,39,46)(H,40,41,48)/t27-,34-/m0/s1
InChIKeyROPRVIQFPMBDSB-FOPBOCKXSA-N
MW735.62 g/mol
LogP4.32
Rot. Bonds4

About (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione

(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione (PubChem CID 146757174) has the molecular formula C34H36BrFN8O5 and a molecular weight of 735.62 g/mol. Its IUPAC name is (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione.

Molecular Properties

Compound Name(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione
PubChem CID146757174
Molecular FormulaC34H36BrFN8O5
Molecular Weight735.62 g/mol
Exact Mass734.20
IUPAC Name(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione
SMILESCC(=O)c1nn(CC(=O)N2C[C@@]3(F)CNC(=O)CCCCCOCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H36BrFN8O5/c1-20(45)31-25-12-22(24-14-37-21(2)38-15-24)7-9-26(25)44(42-31)16-30(47)43-19-34(36)13-27(43)33(48)41-32-23(8-10-28(35)40-32)17-49-11-5-3-4-6-29(46)39-18-34/h7-10,12,14-15,27H,3-6,11,13,16-19H2,1-2H3,(H,39,46)(H,40,41,48)/t27-,34-/m0/s1
InChIKeyROPRVIQFPMBDSB-FOPBOCKXSA-N
XLogP4.32
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.62
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione?
The IUPAC name of (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione (CID 146757174) is (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione.
What is the SMILES notation for (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione?
The canonical SMILES for (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione is CC(=O)c1nn(CC(=O)N2C[C@@]3(F)CNC(=O)CCCCCOCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione?
The InChIKey is ROPRVIQFPMBDSB-FOPBOCKXSA-N. The full InChI is InChI=1S/C34H36BrFN8O5/c1-20(45)31-25-12-22(24-14-37-21(2)38-15-24)7-9-26(25)44(42-31)16-30(47)43-19-34(36)13-27(43)33(48)41-32-23(8-10-28(35)40-32)17-49-11-5-3-4-6-29(46)39-18-34/h7-10,12,14-15,27H,3-6,11,13,16-19H2,1-2H3,(H,39,46)(H,40,41,48)/t27-,34-/m0/s1.
What are the key properties of (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione?
(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione has a molecular weight of 735.62 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione is sourced from PubChem (CID 146757174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).