(13Z)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-methyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione

About (13Z)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-methyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione

(13Z)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-methyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione (PubChem CID 170189241) has the molecular formula C35H37BrN8O5 and a molecular weight of 729.64 g/mol. Its IUPAC name is (13Z)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-methyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione.

Molecular Properties

Compound Name	(13Z)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-methyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione
PubChem CID	170189241
Molecular Formula	C35H37BrN8O5
Molecular Weight	729.64 g/mol
Exact Mass	728.21
IUPAC Name	(13Z)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-methyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione
SMILES	CC(=O)c1nn(CC(=O)N2CC3(C)CNC(=O)CC/C=C\COCc4ccc(Br)nc4NC(=O)C2C3)c2ccc(-c3cnc(C)nc3)cc12
InChI	InChI=1S/C35H37BrN8O5/c1-21(45)32-26-13-23(25-15-37-22(2)38-16-25)8-10-27(26)44(42-32)17-31(47)43-20-35(3)14-28(43)34(48)41-33-24(9-11-29(36)40-33)18-49-12-6-4-5-7-30(46)39-19-35/h4,6,8-11,13,15-16,28H,5,7,12,14,17-20H2,1-3H3,(H,39,46)(H,40,41,48)/b6-4-
InChIKey	QOEWFOJLLJRNAI-XQRVVYSFSA-N
XLogP	4.39
TPSA	161.30 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	4
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.64
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (13Z)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-methyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione?

The IUPAC name of (13Z)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-methyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione (CID 170189241) is (13Z)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-methyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione.

What is the SMILES notation for (13Z)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-methyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione?

The canonical SMILES for (13Z)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-methyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione is CC(=O)c1nn(CC(=O)N2CC3(C)CNC(=O)CC/C=C\COCc4ccc(Br)nc4NC(=O)C2C3)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (13Z)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-methyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione?

The InChIKey is QOEWFOJLLJRNAI-XQRVVYSFSA-N. The full InChI is InChI=1S/C35H37BrN8O5/c1-21(45)32-26-13-23(25-15-37-22(2)38-16-25)8-10-27(26)44(42-32)17-31(47)43-20-35(3)14-28(43)34(48)41-33-24(9-11-29(36)40-33)18-49-12-6-4-5-7-30(46)39-19-35/h4,6,8-11,13,15-16,28H,5,7,12,14,17-20H2,1-3H3,(H,39,46)(H,40,41,48)/b6-4-.

What are the key properties of (13Z)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-methyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione?

(13Z)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-methyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione has a molecular weight of 729.64 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-methyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione is sourced from PubChem (CID 170189241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).