(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione

C36H40BrFN8O5 — CID 147400025

IUPAC(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-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)C(C)(C)CCCCOCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H40BrFN8O5/c1-21(47)31-26-13-23(25-15-39-22(2)40-16-25)7-9-27(26)46(44-31)17-30(48)45-20-36(38)14-28(45)33(49)43-32-24(8-10-29(37)42-32)18-51-12-6-5-11-35(3,4)34(50)41-19-36/h7-10,13,15-16,28H,5-6,11-12,14,17-20H2,1-4H3,(H,41,50)(H,42,43,49)/t28-,36-/m0/s1
InChIKeyDOONQAKNAZNEKU-GOOPYHEFSA-N
MW763.67 g/mol
LogP4.95
Rot. Bonds4

About (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-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-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione (PubChem CID 147400025) has the molecular formula C36H40BrFN8O5 and a molecular weight of 763.67 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-16,16-dimethyl-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-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione
PubChem CID147400025
Molecular FormulaC36H40BrFN8O5
Molecular Weight763.67 g/mol
Exact Mass762.23
IUPAC Name(1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-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)C(C)(C)CCCCOCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H40BrFN8O5/c1-21(47)31-26-13-23(25-15-39-22(2)40-16-25)7-9-27(26)46(44-31)17-30(48)45-20-36(38)14-28(45)33(49)43-32-24(8-10-29(37)42-32)18-51-12-6-5-11-35(3,4)34(50)41-19-36/h7-10,13,15-16,28H,5-6,11-12,14,17-20H2,1-4H3,(H,41,50)(H,42,43,49)/t28-,36-/m0/s1
InChIKeyDOONQAKNAZNEKU-GOOPYHEFSA-N
XLogP4.95
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.67
LogP ≤ 54.95
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-16,16-dimethyl-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-16,16-dimethyl-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-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione (CID 147400025) is (1S,20S)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-16,16-dimethyl-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-16,16-dimethyl-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-16,16-dimethyl-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)C(C)(C)CCCCOCc4ccc(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-16,16-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,17-dione?
The InChIKey is DOONQAKNAZNEKU-GOOPYHEFSA-N. The full InChI is InChI=1S/C36H40BrFN8O5/c1-21(47)31-26-13-23(25-15-39-22(2)40-16-25)7-9-27(26)46(44-31)17-30(48)45-20-36(38)14-28(45)33(49)43-32-24(8-10-29(37)42-32)18-51-12-6-5-11-35(3,4)34(50)41-19-36/h7-10,13,15-16,28H,5-6,11-12,14,17-20H2,1-4H3,(H,41,50)(H,42,43,49)/t28-,36-/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-16,16-dimethyl-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-16,16-dimethyl-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 763.67 g/mol, XLogP of 4.95, 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-16,16-dimethyl-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 147400025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).