(1R,11S,12R,16R)-14-(3-bromophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C25H17BrN2O4 — CID 124784963

About (1R,11S,12R,16R)-14-(3-bromophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1R,11S,12R,16R)-14-(3-bromophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 124784963) has the molecular formula C25H17BrN2O4 and a molecular weight of 489.33 g/mol. Its IUPAC name is (1R,11S,12R,16R)-14-(3-bromophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1R,11S,12R,16R)-14-(3-bromophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 124784963
• Molecular Formula: C25H17BrN2O4
• Molecular Weight: 489.33 g/mol
• Exact Mass: 488.04
• IUPAC Name: (1R,11S,12R,16R)-14-(3-bromophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C25H17BrN2O4/c26-15-6-3-7-16(13-15)28-24(30)19-20(25(28)31)22(23(29)18-9-4-12-32-18)27-11-10-14-5-1-2-8-17(14)21(19)27/h1-13,19-22H/t19-,20-,21+,22+/m1/s1
• InChIKey: FCDFZRXBNBSXOS-CZYKHXBRSA-N
• XLogP: 4.44
• TPSA: 70.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.33
LogP ≤ 5	4.44
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 (1R,11S,12R,16R)-14-(3-bromophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1R,11S,12R,16R)-14-(3-bromophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 124784963) is (1R,11S,12R,16R)-14-(3-bromophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

What is the SMILES notation for (1R,11S,12R,16R)-14-(3-bromophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1R,11S,12R,16R)-14-(3-bromophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12.

What is the InChIKey of (1R,11S,12R,16R)-14-(3-bromophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is FCDFZRXBNBSXOS-CZYKHXBRSA-N. The full InChI is InChI=1S/C25H17BrN2O4/c26-15-6-3-7-16(13-15)28-24(30)19-20(25(28)31)22(23(29)18-9-4-12-32-18)27-11-10-14-5-1-2-8-17(14)21(19)27/h1-13,19-22H/t19-,20-,21+,22+/m1/s1.

What are the key properties of (1R,11S,12R,16R)-14-(3-bromophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1R,11S,12R,16R)-14-(3-bromophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 489.33 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S,12R,16R)-14-(3-bromophenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 124784963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).