methyl 2-[(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate

C28H20ClN3O5 — CID 51576470

About methyl 2-[(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate

methyl 2-[(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate (PubChem CID 51576470) has the molecular formula C28H20ClN3O5 and a molecular weight of 513.94 g/mol. Its IUPAC name is methyl 2-[(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate
• PubChem CID: 51576470
• Molecular Formula: C28H20ClN3O5
• Molecular Weight: 513.94 g/mol
• Exact Mass: 513.11
• IUPAC Name: methyl 2-[(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate
• SMILES: COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=NN1[C@@H]2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H20ClN3O5/c1-37-28(36)19-8-4-5-9-20(19)31-26(34)21-22(27(31)35)24(25(33)15-10-12-17(29)13-11-15)32-23(21)18-7-3-2-6-16(18)14-30-32/h2-14,21-24H,1H3/t21-,22+,23+,24-/m0/s1
• InChIKey: WPIIFKRMOLIXKH-KEZOAJOQSA-N
• XLogP: 3.89
• TPSA: 96.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.94
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate?

The IUPAC name of methyl 2-[(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate (CID 51576470) is methyl 2-[(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate.

What is the SMILES notation for methyl 2-[(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate?

The canonical SMILES for methyl 2-[(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate is COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=NN1[C@@H]2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of methyl 2-[(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate?

The InChIKey is WPIIFKRMOLIXKH-KEZOAJOQSA-N. The full InChI is InChI=1S/C28H20ClN3O5/c1-37-28(36)19-8-4-5-9-20(19)31-26(34)21-22(27(31)35)24(25(33)15-10-12-17(29)13-11-15)32-23(21)18-7-3-2-6-16(18)14-30-32/h2-14,21-24H,1H3/t21-,22+,23+,24-/m0/s1.

What are the key properties of methyl 2-[(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate?

methyl 2-[(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate has a molecular weight of 513.94 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate is sourced from PubChem (CID 51576470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).