(1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione

C40H25Br2NO3 — CID 102210258

IUPAC(1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione
SMILESO=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)c2c1c1ccc(Br)cc1c1cc(Br)ccc21
InChIInChI=1S/C40H25Br2NO3/c41-26-16-18-28-30(20-26)31-21-27(42)17-19-29(31)33-32(28)39(24-12-6-2-7-13-24)34-35(40(33,38(39)46)25-14-8-3-9-15-25)37(45)43(36(34)44)22-23-10-4-1-5-11-23/h1-21,34-35H,22H2/t34-,35+,39+,40-
InChIKeyXLSMRBCVPHIQQO-DFEXOLERSA-N
MW727.45 g/mol
LogP8.49
Rot. Bonds4

About (1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione

(1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione (PubChem CID 102210258) has the molecular formula C40H25Br2NO3 and a molecular weight of 727.45 g/mol. Its IUPAC name is (1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione.

Molecular Properties

Compound Name(1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione
PubChem CID102210258
Molecular FormulaC40H25Br2NO3
Molecular Weight727.45 g/mol
Exact Mass725.02
IUPAC Name(1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione
SMILESO=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)c2c1c1ccc(Br)cc1c1cc(Br)ccc21
InChIInChI=1S/C40H25Br2NO3/c41-26-16-18-28-30(20-26)31-21-27(42)17-19-29(31)33-32(28)39(24-12-6-2-7-13-24)34-35(40(33,38(39)46)25-14-8-3-9-15-25)37(45)43(36(34)44)22-23-10-4-1-5-11-23/h1-21,34-35H,22H2/t34-,35+,39+,40-
InChIKeyXLSMRBCVPHIQQO-DFEXOLERSA-N
XLogP8.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.45
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione?
The IUPAC name of (1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione (CID 102210258) is (1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione.
What is the SMILES notation for (1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione?
The canonical SMILES for (1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione is O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)c2c1c1ccc(Br)cc1c1cc(Br)ccc21.
What is the InChIKey of (1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione?
The InChIKey is XLSMRBCVPHIQQO-DFEXOLERSA-N. The full InChI is InChI=1S/C40H25Br2NO3/c41-26-16-18-28-30(20-26)31-21-27(42)17-19-29(31)33-32(28)39(24-12-6-2-7-13-24)34-35(40(33,38(39)46)25-14-8-3-9-15-25)37(45)43(36(34)44)22-23-10-4-1-5-11-23/h1-21,34-35H,22H2/t34-,35+,39+,40-.
What are the key properties of (1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione?
(1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione has a molecular weight of 727.45 g/mol, XLogP of 8.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16R,17R,21S)-19-benzyl-6,11-dibromo-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3(8),4,6,9(14),10,12-heptaene-18,20,22-trione is sourced from PubChem (CID 102210258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).