(1R,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one

C35H35BrFN7O4 — CID 153306757

IUPAC(1R,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CCC/C=C\COCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2c(CF)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H35BrFN7O4/c1-20(45)31-26-12-23(25-16-38-21(2)39-17-25)11-24(15-37)32(26)43(42-31)18-30(46)44-27-13-35(14-28(35)44)9-5-3-4-6-10-48-19-22-7-8-29(36)40-33(22)41-34(27)47/h4,6-8,11-12,16-17,27-28H,3,5,9-10,13-15,18-19H2,1-2H3,(H,40,41,47)/b6-4-/t27-,28+,35-/m0/s1
InChIKeyUKKDRWRORBDVEX-JIUVJCTNSA-N
MW716.61 g/mol
LogP5.89
Rot. Bonds5

About (1R,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one

(1R,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one (PubChem CID 153306757) has the molecular formula C35H35BrFN7O4 and a molecular weight of 716.61 g/mol. Its IUPAC name is (1R,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one.

Molecular Properties

Compound Name(1R,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one
PubChem CID153306757
Molecular FormulaC35H35BrFN7O4
Molecular Weight716.61 g/mol
Exact Mass715.19
IUPAC Name(1R,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CCC/C=C\COCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2c(CF)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H35BrFN7O4/c1-20(45)31-26-12-23(25-16-38-21(2)39-17-25)11-24(15-37)32(26)43(42-31)18-30(46)44-27-13-35(14-28(35)44)9-5-3-4-6-10-48-19-22-7-8-29(36)40-33(22)41-34(27)47/h4,6-8,11-12,16-17,27-28H,3,5,9-10,13-15,18-19H2,1-2H3,(H,40,41,47)/b6-4-/t27-,28+,35-/m0/s1
InChIKeyUKKDRWRORBDVEX-JIUVJCTNSA-N
XLogP5.89
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.61
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one?
The IUPAC name of (1R,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one (CID 153306757) is (1R,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one.
What is the SMILES notation for (1R,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one?
The canonical SMILES for (1R,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CCC/C=C\COCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2c(CF)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one?
The InChIKey is UKKDRWRORBDVEX-JIUVJCTNSA-N. The full InChI is InChI=1S/C35H35BrFN7O4/c1-20(45)31-26-12-23(25-16-38-21(2)39-17-25)11-24(15-37)32(26)43(42-31)18-30(46)44-27-13-35(14-28(35)44)9-5-3-4-6-10-48-19-22-7-8-29(36)40-33(22)41-34(27)47/h4,6-8,11-12,16-17,27-28H,3,5,9-10,13-15,18-19H2,1-2H3,(H,40,41,47)/b6-4-/t27-,28+,35-/m0/s1.
What are the key properties of (1R,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one?
(1R,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one has a molecular weight of 716.61 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5E,18S,20R)-19-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-8-oxa-14,16,19-triazatetracyclo[16.3.1.01,20.010,15]docosa-5,10(15),11,13-tetraen-17-one is sourced from PubChem (CID 153306757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).