(10R,11S,15R,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C25H23ClN2O3 — CID 98366463

About (10R,11S,15R,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11S,15R,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 98366463) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is (10R,11S,15R,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10R,11S,15R,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 98366463
• Molecular Formula: C25H23ClN2O3
• Molecular Weight: 434.92 g/mol
• Exact Mass: 434.14
• IUPAC Name: (10R,11S,15R,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=Cc3cc(Cl)ccc3N1[C@H]2C(=O)c1ccccc1
• InChI: InChI=1S/C25H23ClN2O3/c1-2-3-13-27-24(30)20-19-11-9-16-14-17(26)10-12-18(16)28(19)22(21(20)25(27)31)23(29)15-7-5-4-6-8-15/h4-12,14,19-22H,2-3,13H2,1H3/t19-,20-,21-,22-/m1/s1
• InChIKey: IOTZCKSJUFVLPC-GXRSIYKFSA-N
• XLogP: 4.21
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.92
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
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 (10R,11S,15R,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of (10R,11S,15R,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 98366463) is (10R,11S,15R,16R)-16-benzoyl-13-butyl-5-chloro-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 (10R,11S,15R,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for (10R,11S,15R,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=Cc3cc(Cl)ccc3N1[C@H]2C(=O)c1ccccc1.

What is the InChIKey of (10R,11S,15R,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The InChIKey is IOTZCKSJUFVLPC-GXRSIYKFSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-2-3-13-27-24(30)20-19-11-9-16-14-17(26)10-12-18(16)28(19)22(21(20)25(27)31)23(29)15-7-5-4-6-8-15/h4-12,14,19-22H,2-3,13H2,1H3/t19-,20-,21-,22-/m1/s1.

What are the key properties of (10R,11S,15R,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

(10R,11S,15R,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 434.92 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11S,15R,16R)-16-benzoyl-13-butyl-5-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 98366463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).