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

C23H19N3O5 — CID 98300177

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

methyl 2-[(1S,11S,12R,16R)-11-carbamoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate (PubChem CID 98300177) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is methyl 2-[(1S,11S,12R,16R)-11-carbamoyl-13,15-dioxo-10,14-diazatetracyclo[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,16R)-11-carbamoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate
• PubChem CID: 98300177
• Molecular Formula: C23H19N3O5
• Molecular Weight: 417.42 g/mol
• Exact Mass: 417.13
• IUPAC Name: methyl 2-[(1S,11S,12R,16R)-11-carbamoyl-13,15-dioxo-10,14-diazatetracyclo[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=CN1[C@@H]2C(N)=O
• InChI: InChI=1S/C23H19N3O5/c1-31-23(30)14-8-4-5-9-15(14)26-21(28)16-17(22(26)29)19(20(24)27)25-11-10-12-6-2-3-7-13(12)18(16)25/h2-11,16-19H,1H3,(H2,24,27)/t16-,17-,18-,19+/m1/s1
• InChIKey: CMRUCAPWVGLMEN-MKXGPGLRSA-N
• XLogP: 1.47
• TPSA: 110.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.42
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,16R)-11-carbamoyl-13,15-dioxo-10,14-diazatetracyclo[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,16R)-11-carbamoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate (CID 98300177) is methyl 2-[(1S,11S,12R,16R)-11-carbamoyl-13,15-dioxo-10,14-diazatetracyclo[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,16R)-11-carbamoyl-13,15-dioxo-10,14-diazatetracyclo[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,16R)-11-carbamoyl-13,15-dioxo-10,14-diazatetracyclo[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=CN1[C@@H]2C(N)=O.

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

The InChIKey is CMRUCAPWVGLMEN-MKXGPGLRSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-31-23(30)14-8-4-5-9-15(14)26-21(28)16-17(22(26)29)19(20(24)27)25-11-10-12-6-2-3-7-13(12)18(16)25/h2-11,16-19H,1H3,(H2,24,27)/t16-,17-,18-,19+/m1/s1.

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

methyl 2-[(1S,11S,12R,16R)-11-carbamoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate has a molecular weight of 417.42 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,11S,12R,16R)-11-carbamoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate is sourced from PubChem (CID 98300177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).