(1R,11S,12R,16S)-N-(4-chlorophenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

C31H22ClN3O3 — CID 51669539

About (1R,11S,12R,16S)-N-(4-chlorophenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

(1R,11S,12R,16S)-N-(4-chlorophenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 51669539) has the molecular formula C31H22ClN3O3 and a molecular weight of 519.99 g/mol. Its IUPAC name is (1R,11S,12R,16S)-N-(4-chlorophenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,11S,12R,16S)-N-(4-chlorophenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 51669539
• Molecular Formula: C31H22ClN3O3
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.13
• IUPAC Name: (1R,11S,12R,16S)-N-(4-chlorophenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C31H22ClN3O3/c32-21-10-12-22(13-11-21)33-29(36)28-26-25(27-24-8-4-3-6-19(24)15-16-34(27)28)30(37)35(31(26)38)23-14-9-18-5-1-2-7-20(18)17-23/h1-17,25-28H,(H,33,36)/t25-,26+,27-,28-/m0/s1
• InChIKey: LAYVABPTMMISSK-PUHABZHSSA-N
• XLogP: 5.65
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R,16S)-N-(4-chlorophenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The IUPAC name of (1R,11S,12R,16S)-N-(4-chlorophenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 51669539) is (1R,11S,12R,16S)-N-(4-chlorophenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

What is the SMILES notation for (1R,11S,12R,16S)-N-(4-chlorophenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The canonical SMILES for (1R,11S,12R,16S)-N-(4-chlorophenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12.

What is the InChIKey of (1R,11S,12R,16S)-N-(4-chlorophenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The InChIKey is LAYVABPTMMISSK-PUHABZHSSA-N. The full InChI is InChI=1S/C31H22ClN3O3/c32-21-10-12-22(13-11-21)33-29(36)28-26-25(27-24-8-4-3-6-19(24)15-16-34(27)28)30(37)35(31(26)38)23-14-9-18-5-1-2-7-20(18)17-23/h1-17,25-28H,(H,33,36)/t25-,26+,27-,28-/m0/s1.

What are the key properties of (1R,11S,12R,16S)-N-(4-chlorophenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

(1R,11S,12R,16S)-N-(4-chlorophenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 519.99 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S,12R,16S)-N-(4-chlorophenyl)-14-naphthalen-2-yl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 51669539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).