(10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide

C27H18Cl2N4O5 — CID 100884934

About (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide

(10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide (PubChem CID 100884934) has the molecular formula C27H18Cl2N4O5 and a molecular weight of 549.37 g/mol. Its IUPAC name is (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide.

Molecular Properties

• Compound Name: (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
• PubChem CID: 100884934
• Molecular Formula: C27H18Cl2N4O5
• Molecular Weight: 549.37 g/mol
• Exact Mass: 548.07
• IUPAC Name: (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C27H18Cl2N4O5/c28-15-6-12-20(18(29)13-15)32-26(35)22-21-11-5-14-3-1-2-4-19(14)31(21)24(23(22)27(32)36)25(34)30-16-7-9-17(10-8-16)33(37)38/h1-13,21-24H,(H,30,34)/t21-,22+,23+,24-/m0/s1
• InChIKey: RGBVBOYPRRFCQI-KEZOAJOQSA-N
• XLogP: 4.93
• TPSA: 112.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.37
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

The IUPAC name of (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide (CID 100884934) is (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide.

What is the SMILES notation for (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

The canonical SMILES for (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N12.

What is the InChIKey of (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

The InChIKey is RGBVBOYPRRFCQI-KEZOAJOQSA-N. The full InChI is InChI=1S/C27H18Cl2N4O5/c28-15-6-12-20(18(29)13-15)32-26(35)22-21-11-5-14-3-1-2-4-19(14)31(21)24(23(22)27(32)36)25(34)30-16-7-9-17(10-8-16)33(37)38/h1-13,21-24H,(H,30,34)/t21-,22+,23+,24-/m0/s1.

What are the key properties of (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

(10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide has a molecular weight of 549.37 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide is sourced from PubChem (CID 100884934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).