(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one

C35H39BrFN7O4 — CID 153306863

IUPAC(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one
SMILESCC(=O)c1nn(CC(=O)N2C[C@@]3(F)COCCCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H39BrFN7O4/c1-22(45)32-27-15-25(26-17-38-23(2)39-18-26)10-12-28(27)44(42-32)19-31(46)43-20-35(37)16-29(43)34(47)41-33-24(11-13-30(36)40-33)9-7-5-3-4-6-8-14-48-21-35/h10-13,15,17-18,29H,3-9,14,16,19-21H2,1-2H3,(H,40,41,47)/t29-,35+/m0/s1
InChIKeyKRXDDZWYONGXHG-WHMAPKLYSA-N
MW720.64 g/mol
LogP6.02
Rot. Bonds4

About (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one

(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one (PubChem CID 153306863) has the molecular formula C35H39BrFN7O4 and a molecular weight of 720.64 g/mol. Its IUPAC name is (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one.

Molecular Properties

Compound Name(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one
PubChem CID153306863
Molecular FormulaC35H39BrFN7O4
Molecular Weight720.64 g/mol
Exact Mass719.22
IUPAC Name(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one
SMILESCC(=O)c1nn(CC(=O)N2C[C@@]3(F)COCCCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H39BrFN7O4/c1-22(45)32-27-15-25(26-17-38-23(2)39-18-26)10-12-28(27)44(42-32)19-31(46)43-20-35(37)16-29(43)34(47)41-33-24(11-13-30(36)40-33)9-7-5-3-4-6-8-14-48-21-35/h10-13,15,17-18,29H,3-9,14,16,19-21H2,1-2H3,(H,40,41,47)/t29-,35+/m0/s1
InChIKeyKRXDDZWYONGXHG-WHMAPKLYSA-N
XLogP6.02
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.64
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one?
The IUPAC name of (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one (CID 153306863) is (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one.
What is the SMILES notation for (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one?
The canonical SMILES for (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one is CC(=O)c1nn(CC(=O)N2C[C@@]3(F)COCCCCCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one?
The InChIKey is KRXDDZWYONGXHG-WHMAPKLYSA-N. The full InChI is InChI=1S/C35H39BrFN7O4/c1-22(45)32-27-15-25(26-17-38-23(2)39-18-26)10-12-28(27)44(42-32)19-31(46)43-20-35(37)16-29(43)34(47)41-33-24(11-13-30(36)40-33)9-7-5-3-4-6-8-14-48-21-35/h10-13,15,17-18,29H,3-9,14,16,19-21H2,1-2H3,(H,40,41,47)/t29-,35+/m0/s1.
What are the key properties of (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one?
(1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one has a molecular weight of 720.64 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,20R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20-fluoro-18-oxa-3,5,22-triazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-trien-2-one is sourced from PubChem (CID 153306863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).