(2S,6S,7R,11S)-15-chloro-4,9-bis(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone

C33H20Cl4N2O4 — CID 100834366

IUPAC(2S,6S,7R,11S)-15-chloro-4,9-bis(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone
SMILESO=C1[C@@H]2c3ccc(Cl)cc3[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C33H20Cl4N2O4/c34-18-3-1-17(2-4-18)16-33-27(30(41)39(32(33)43)23-12-7-20(36)8-13-23)25-15-21(37)9-14-24(25)26-28(33)31(42)38(29(26)40)22-10-5-19(35)6-11-22/h1-15,26-28H,16H2/t26-,27-,28+,33-/m1/s1
InChIKeyWUGVNCNVTJFIDD-LUYUGSQRSA-N
MW650.35 g/mol
LogP7.47
Rot. Bonds4

About (2S,6S,7R,11S)-15-chloro-4,9-bis(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone

(2S,6S,7R,11S)-15-chloro-4,9-bis(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone (PubChem CID 100834366) has the molecular formula C33H20Cl4N2O4 and a molecular weight of 650.35 g/mol. Its IUPAC name is (2S,6S,7R,11S)-15-chloro-4,9-bis(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone.

Molecular Properties

Compound Name(2S,6S,7R,11S)-15-chloro-4,9-bis(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone
PubChem CID100834366
Molecular FormulaC33H20Cl4N2O4
Molecular Weight650.35 g/mol
Exact Mass648.02
IUPAC Name(2S,6S,7R,11S)-15-chloro-4,9-bis(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone
SMILESO=C1[C@@H]2c3ccc(Cl)cc3[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C33H20Cl4N2O4/c34-18-3-1-17(2-4-18)16-33-27(30(41)39(32(33)43)23-12-7-20(36)8-13-23)25-15-21(37)9-14-24(25)26-28(33)31(42)38(29(26)40)22-10-5-19(35)6-11-22/h1-15,26-28H,16H2/t26-,27-,28+,33-/m1/s1
InChIKeyWUGVNCNVTJFIDD-LUYUGSQRSA-N
XLogP7.47
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.35
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,6S,7R,11S)-15-chloro-4,9-bis(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,7R,11S)-15-chloro-4,9-bis(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone?
The IUPAC name of (2S,6S,7R,11S)-15-chloro-4,9-bis(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone (CID 100834366) is (2S,6S,7R,11S)-15-chloro-4,9-bis(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone.
What is the SMILES notation for (2S,6S,7R,11S)-15-chloro-4,9-bis(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone?
The canonical SMILES for (2S,6S,7R,11S)-15-chloro-4,9-bis(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone is O=C1[C@@H]2c3ccc(Cl)cc3[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (2S,6S,7R,11S)-15-chloro-4,9-bis(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone?
The InChIKey is WUGVNCNVTJFIDD-LUYUGSQRSA-N. The full InChI is InChI=1S/C33H20Cl4N2O4/c34-18-3-1-17(2-4-18)16-33-27(30(41)39(32(33)43)23-12-7-20(36)8-13-23)25-15-21(37)9-14-24(25)26-28(33)31(42)38(29(26)40)22-10-5-19(35)6-11-22/h1-15,26-28H,16H2/t26-,27-,28+,33-/m1/s1.
What are the key properties of (2S,6S,7R,11S)-15-chloro-4,9-bis(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone?
(2S,6S,7R,11S)-15-chloro-4,9-bis(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone has a molecular weight of 650.35 g/mol, XLogP of 7.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,7R,11S)-15-chloro-4,9-bis(4-chlorophenyl)-6-[(4-chlorophenyl)methyl]-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone is sourced from PubChem (CID 100834366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).