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

C25H17FN2O3S — CID 51663117

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

(1R,11R,12S,16S)-14-(4-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 51663117) has the molecular formula C25H17FN2O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is (1R,11R,12S,16S)-14-(4-fluorophenyl)-11-(thiophene-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,11R,12S,16S)-14-(4-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 51663117
• Molecular Formula: C25H17FN2O3S
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.09
• IUPAC Name: (1R,11R,12S,16S)-14-(4-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: O=C(c1cccs1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C25H17FN2O3S/c26-15-7-9-16(10-8-15)28-24(30)19-20(25(28)31)22(23(29)18-6-3-13-32-18)27-12-11-14-4-1-2-5-17(14)21(19)27/h1-13,19-22H/t19-,20-,21-,22+/m0/s1
• InChIKey: HROKOPSLEPNVPX-MYGLTJDJSA-N
• XLogP: 4.29
• TPSA: 57.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	4.29
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,11R,12S,16S)-14-(4-fluorophenyl)-11-(thiophene-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,11R,12S,16S)-14-(4-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 51663117) is (1R,11R,12S,16S)-14-(4-fluorophenyl)-11-(thiophene-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,11R,12S,16S)-14-(4-fluorophenyl)-11-(thiophene-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,11R,12S,16S)-14-(4-fluorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1cccs1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12.

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

The InChIKey is HROKOPSLEPNVPX-MYGLTJDJSA-N. The full InChI is InChI=1S/C25H17FN2O3S/c26-15-7-9-16(10-8-15)28-24(30)19-20(25(28)31)22(23(29)18-6-3-13-32-18)27-12-11-14-4-1-2-5-17(14)21(19)27/h1-13,19-22H/t19-,20-,21-,22+/m0/s1.

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

(1R,11R,12S,16S)-14-(4-fluorophenyl)-11-(thiophene-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 444.49 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R,12S,16S)-14-(4-fluorophenyl)-11-(thiophene-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 51663117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).