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

C33H22Cl2N2O4 — CID 98713833

IUPAC(2S,6R,7S,11S)-15-chloro-6-[(4-chlorophenyl)methyl]-4,9-diphenyl-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(c4ccccc4)C(=O)[C@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C33H22Cl2N2O4/c34-20-13-11-19(12-14-20)18-33-27(30(39)37(32(33)41)23-9-5-2-6-10-23)25-17-21(35)15-16-24(25)26-28(33)31(40)36(29(26)38)22-7-3-1-4-8-22/h1-17,26-28H,18H2/t26-,27-,28-,33+/m1/s1
InChIKeyREUQLSNLGLFQKT-NPJKBUODSA-N
MW581.46 g/mol
LogP6.17
Rot. Bonds4

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

(2S,6R,7S,11S)-15-chloro-6-[(4-chlorophenyl)methyl]-4,9-diphenyl-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone (PubChem CID 98713833) has the molecular formula C33H22Cl2N2O4 and a molecular weight of 581.46 g/mol. Its IUPAC name is (2S,6R,7S,11S)-15-chloro-6-[(4-chlorophenyl)methyl]-4,9-diphenyl-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,6R,7S,11S)-15-chloro-6-[(4-chlorophenyl)methyl]-4,9-diphenyl-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone
PubChem CID98713833
Molecular FormulaC33H22Cl2N2O4
Molecular Weight581.46 g/mol
Exact Mass580.10
IUPAC Name(2S,6R,7S,11S)-15-chloro-6-[(4-chlorophenyl)methyl]-4,9-diphenyl-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(c4ccccc4)C(=O)[C@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C33H22Cl2N2O4/c34-20-13-11-19(12-14-20)18-33-27(30(39)37(32(33)41)23-9-5-2-6-10-23)25-17-21(35)15-16-24(25)26-28(33)31(40)36(29(26)38)22-7-3-1-4-8-22/h1-17,26-28H,18H2/t26-,27-,28-,33+/m1/s1
InChIKeyREUQLSNLGLFQKT-NPJKBUODSA-N
XLogP6.17
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.46
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,6R,7S,11S)-15-chloro-6-[(4-chlorophenyl)methyl]-4,9-diphenyl-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,6R,7S,11S)-15-chloro-6-[(4-chlorophenyl)methyl]-4,9-diphenyl-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,6R,7S,11S)-15-chloro-6-[(4-chlorophenyl)methyl]-4,9-diphenyl-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone (CID 98713833) is (2S,6R,7S,11S)-15-chloro-6-[(4-chlorophenyl)methyl]-4,9-diphenyl-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,6R,7S,11S)-15-chloro-6-[(4-chlorophenyl)methyl]-4,9-diphenyl-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,6R,7S,11S)-15-chloro-6-[(4-chlorophenyl)methyl]-4,9-diphenyl-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(c4ccccc4)C(=O)[C@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (2S,6R,7S,11S)-15-chloro-6-[(4-chlorophenyl)methyl]-4,9-diphenyl-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone?
The InChIKey is REUQLSNLGLFQKT-NPJKBUODSA-N. The full InChI is InChI=1S/C33H22Cl2N2O4/c34-20-13-11-19(12-14-20)18-33-27(30(39)37(32(33)41)23-9-5-2-6-10-23)25-17-21(35)15-16-24(25)26-28(33)31(40)36(29(26)38)22-7-3-1-4-8-22/h1-17,26-28H,18H2/t26-,27-,28-,33+/m1/s1.
What are the key properties of (2S,6R,7S,11S)-15-chloro-6-[(4-chlorophenyl)methyl]-4,9-diphenyl-4,9-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene-3,5,8,10-tetrone?
(2S,6R,7S,11S)-15-chloro-6-[(4-chlorophenyl)methyl]-4,9-diphenyl-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 581.46 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7S,11S)-15-chloro-6-[(4-chlorophenyl)methyl]-4,9-diphenyl-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 98713833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).