(10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-16-(furan-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C25H16Cl2N2O4 — CID 100878769

About (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-16-(furan-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-16-(furan-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 100878769) has the molecular formula C25H16Cl2N2O4 and a molecular weight of 479.32 g/mol. Its IUPAC name is (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-16-(furan-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-16-(furan-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 100878769
• Molecular Formula: C25H16Cl2N2O4
• Molecular Weight: 479.32 g/mol
• Exact Mass: 478.05
• IUPAC Name: (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-16-(furan-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C25H16Cl2N2O4/c26-14-8-10-17(15(27)12-14)29-24(31)20-18-9-7-13-4-1-2-5-16(13)28(18)22(21(20)25(29)32)23(30)19-6-3-11-33-19/h1-12,18,20-22H/t18-,20+,21+,22-/m0/s1
• InChIKey: OOLDTUYQBMHEKS-PDGJWGCVSA-N
• XLogP: 4.86
• TPSA: 70.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.32
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-16-(furan-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 100878769) is (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-16-(furan-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

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

The canonical SMILES for (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-16-(furan-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is O=C(c1ccco1)[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)-16-(furan-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The InChIKey is OOLDTUYQBMHEKS-PDGJWGCVSA-N. The full InChI is InChI=1S/C25H16Cl2N2O4/c26-14-8-10-17(15(27)12-14)29-24(31)20-18-9-7-13-4-1-2-5-16(13)28(18)22(21(20)25(29)32)23(30)19-6-3-11-33-19/h1-12,18,20-22H/t18-,20+,21+,22-/m0/s1.

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

(10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-16-(furan-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 479.32 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,11S,15R,16S)-13-(2,4-dichlorophenyl)-16-(furan-2-carbonyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 100878769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).