(10S,11R,15R,16S)-13-(3-chlorophenyl)-N-(4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide

C27H19ClN4O5 — CID 124779441

About (10S,11R,15R,16S)-13-(3-chlorophenyl)-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,11R,15R,16S)-13-(3-chlorophenyl)-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 124779441) has the molecular formula C27H19ClN4O5 and a molecular weight of 514.93 g/mol. Its IUPAC name is (10S,11R,15R,16S)-13-(3-chlorophenyl)-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,11R,15R,16S)-13-(3-chlorophenyl)-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: 124779441
• Molecular Formula: C27H19ClN4O5
• Molecular Weight: 514.93 g/mol
• Exact Mass: 514.10
• IUPAC Name: (10S,11R,15R,16S)-13-(3-chlorophenyl)-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(c3cccc(Cl)c3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C27H19ClN4O5/c28-16-5-3-6-19(14-16)30-26(34)22-21-13-8-15-4-1-2-7-20(15)31(21)24(23(22)27(30)35)25(33)29-17-9-11-18(12-10-17)32(36)37/h1-14,21-24H,(H,29,33)/t21-,22-,23+,24-/m0/s1
• InChIKey: LFDJABJOWZRAMW-XQUALCHDSA-N
• XLogP: 4.28
• TPSA: 112.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.93
LogP ≤ 5	4.28
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,11R,15R,16S)-13-(3-chlorophenyl)-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,11R,15R,16S)-13-(3-chlorophenyl)-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 124779441) is (10S,11R,15R,16S)-13-(3-chlorophenyl)-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,11R,15R,16S)-13-(3-chlorophenyl)-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,11R,15R,16S)-13-(3-chlorophenyl)-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(c3cccc(Cl)c3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N12.

What is the InChIKey of (10S,11R,15R,16S)-13-(3-chlorophenyl)-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 LFDJABJOWZRAMW-XQUALCHDSA-N. The full InChI is InChI=1S/C27H19ClN4O5/c28-16-5-3-6-19(14-16)30-26(34)22-21-13-8-15-4-1-2-7-20(15)31(21)24(23(22)27(30)35)25(33)29-17-9-11-18(12-10-17)32(36)37/h1-14,21-24H,(H,29,33)/t21-,22-,23+,24-/m0/s1.

What are the key properties of (10S,11R,15R,16S)-13-(3-chlorophenyl)-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,11R,15R,16S)-13-(3-chlorophenyl)-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 514.93 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,11R,15R,16S)-13-(3-chlorophenyl)-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 124779441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).