(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-14-bromo-3,5,5-trimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-15-fluoro-5,5,14-trimethyl-9-oxa-3,20-diazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione

C81H85BrFN9O10 — CID 157319648

IUPAC(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-14-bromo-3,5,5-trimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-15-fluoro-5,5,14-trimethyl-9-oxa-3,20-diazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)C=CCOCc5ccc(C)c(F)c5CC3=O)C[C@@H]24)c2ccc(-c3ccc(C)cc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)CN(C)C(=O)C(C)(C)C=CCOCc2ccc(Br)nc2CC3=O)c2ccc(-c3ccc(C)cc3)cc12
InChIInChI=1S/C41H43FN4O5.C40H42BrN5O5/c1-24-7-10-27(11-8-24)28-13-14-32-31(17-28)38(26(3)47)44-45(32)21-36(49)46-33-19-41(20-35(41)46)23-43-39(50)40(4,5)15-6-16-51-22-29-12-9-25(2)37(42)30(29)18-34(33)48;1-24-7-9-26(10-8-24)27-11-13-31-29(17-27)37(25(2)47)43-45(31)21-36(49)46-32-19-40(20-34(40)46)23-44(5)38(50)39(3,4)15-6-16-51-22-28-12-14-35(41)42-30(28)18-33(32)48/h6-15,17,33,35H,16,18-23H2,1-5H3,(H,43,50);6-15,17,32,34H,16,18-23H2,1-5H3/t33-,35+,41-;32-,34+,40-/m00/s1
InChIKeyBDZWQUPOSXJONN-IUFQSZFYSA-N
MW1443.53 g/mol
LogP12.18
Rot. Bonds8

About (1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-14-bromo-3,5,5-trimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-15-fluoro-5,5,14-trimethyl-9-oxa-3,20-diazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione

(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-14-bromo-3,5,5-trimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-15-fluoro-5,5,14-trimethyl-9-oxa-3,20-diazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione (PubChem CID 157319648) has the molecular formula C81H85BrFN9O10 and a molecular weight of 1443.53 g/mol. Its IUPAC name is (1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-14-bromo-3,5,5-trimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-15-fluoro-5,5,14-trimethyl-9-oxa-3,20-diazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione.

Molecular Properties

Compound Name(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-14-bromo-3,5,5-trimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-15-fluoro-5,5,14-trimethyl-9-oxa-3,20-diazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione
PubChem CID157319648
Molecular FormulaC81H85BrFN9O10
Molecular Weight1443.53 g/mol
Exact Mass1441.56
IUPAC Name(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-14-bromo-3,5,5-trimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-15-fluoro-5,5,14-trimethyl-9-oxa-3,20-diazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)C=CCOCc5ccc(C)c(F)c5CC3=O)C[C@@H]24)c2ccc(-c3ccc(C)cc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)CN(C)C(=O)C(C)(C)C=CCOCc2ccc(Br)nc2CC3=O)c2ccc(-c3ccc(C)cc3)cc12
InChIInChI=1S/C41H43FN4O5.C40H42BrN5O5/c1-24-7-10-27(11-8-24)28-13-14-32-31(17-28)38(26(3)47)44-45(32)21-36(49)46-33-19-41(20-35(41)46)23-43-39(50)40(4,5)15-6-16-51-22-29-12-9-25(2)37(42)30(29)18-34(33)48;1-24-7-9-26(10-8-24)27-11-13-31-29(17-27)37(25(2)47)43-45(31)21-36(49)46-32-19-40(20-34(40)46)23-44(5)38(50)39(3,4)15-6-16-51-22-28-12-14-35(41)42-30(28)18-33(32)48/h6-15,17,33,35H,16,18-23H2,1-5H3,(H,43,50);6-15,17,32,34H,16,18-23H2,1-5H3/t33-,35+,41-;32-,34+,40-/m00/s1
InChIKeyBDZWQUPOSXJONN-IUFQSZFYSA-N
XLogP12.18
TPSA225.30 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001443.53
LogP ≤ 512.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-14-bromo-3,5,5-trimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-15-fluoro-5,5,14-trimethyl-9-oxa-3,20-diazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-14-bromo-3,5,5-trimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-15-fluoro-5,5,14-trimethyl-9-oxa-3,20-diazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione?
The IUPAC name of (1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-14-bromo-3,5,5-trimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-15-fluoro-5,5,14-trimethyl-9-oxa-3,20-diazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione (CID 157319648) is (1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-14-bromo-3,5,5-trimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-15-fluoro-5,5,14-trimethyl-9-oxa-3,20-diazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione.
What is the SMILES notation for (1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-14-bromo-3,5,5-trimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-15-fluoro-5,5,14-trimethyl-9-oxa-3,20-diazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione?
The canonical SMILES for (1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-14-bromo-3,5,5-trimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-15-fluoro-5,5,14-trimethyl-9-oxa-3,20-diazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)C=CCOCc5ccc(C)c(F)c5CC3=O)C[C@@H]24)c2ccc(-c3ccc(C)cc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@]4(C[C@@H]24)CN(C)C(=O)C(C)(C)C=CCOCc2ccc(Br)nc2CC3=O)c2ccc(-c3ccc(C)cc3)cc12.
What is the InChIKey of (1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-14-bromo-3,5,5-trimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-15-fluoro-5,5,14-trimethyl-9-oxa-3,20-diazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione?
The InChIKey is BDZWQUPOSXJONN-IUFQSZFYSA-N. The full InChI is InChI=1S/C41H43FN4O5.C40H42BrN5O5/c1-24-7-10-27(11-8-24)28-13-14-32-31(17-28)38(26(3)47)44-45(32)21-36(49)46-33-19-41(20-35(41)46)23-43-39(50)40(4,5)15-6-16-51-22-29-12-9-25(2)37(42)30(29)18-34(33)48;1-24-7-9-26(10-8-24)27-11-13-31-29(17-27)37(25(2)47)43-45(31)21-36(49)46-32-19-40(20-34(40)46)23-44(5)38(50)39(3,4)15-6-16-51-22-28-12-14-35(41)42-30(28)18-33(32)48/h6-15,17,33,35H,16,18-23H2,1-5H3,(H,43,50);6-15,17,32,34H,16,18-23H2,1-5H3/t33-,35+,41-;32-,34+,40-/m00/s1.
What are the key properties of (1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-14-bromo-3,5,5-trimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-15-fluoro-5,5,14-trimethyl-9-oxa-3,20-diazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione?
(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-14-bromo-3,5,5-trimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-15-fluoro-5,5,14-trimethyl-9-oxa-3,20-diazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione has a molecular weight of 1443.53 g/mol, XLogP of 12.18, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-14-bromo-3,5,5-trimethyl-9-oxa-3,15,20-triazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione;(1R,19S,21R)-20-[2-[3-acetyl-5-(4-methylphenyl)indazol-1-yl]acetyl]-15-fluoro-5,5,14-trimethyl-9-oxa-3,20-diazatetracyclo[17.3.1.01,21.011,16]tricosa-6,11(16),12,14-tetraene-4,18-dione is sourced from PubChem (CID 157319648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).