(1R,10R,11R)-4,6-dibromo-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione

C19H10Br2FNO3S2 — CID 98308481

About (1R,10R,11R)-4,6-dibromo-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione

(1R,10R,11R)-4,6-dibromo-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione (PubChem CID 98308481) has the molecular formula C19H10Br2FNO3S2 and a molecular weight of 543.23 g/mol. Its IUPAC name is (1R,10R,11R)-4,6-dibromo-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione.

Molecular Properties

• Compound Name: (1R,10R,11R)-4,6-dibromo-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione
• PubChem CID: 98308481
• Molecular Formula: C19H10Br2FNO3S2
• Molecular Weight: 543.23 g/mol
• Exact Mass: 540.85
• IUPAC Name: (1R,10R,11R)-4,6-dibromo-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione
• SMILES: O=C1Oc2c(Br)cc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](c3ccc(F)cc3)[C@@H]12
• InChI: InChI=1S/C19H10Br2FNO3S2/c20-8-5-10-12-13(18(24)26-14(10)11(21)6-8)15(7-1-3-9(22)4-2-7)27-17-16(12)28-19(25)23-17/h1-6,12-13,15H,(H,23,25)/t12-,13-,15-/m0/s1
• InChIKey: AQXZZJUYVKUPQQ-YDHLFZDLSA-N
• XLogP: 5.61
• TPSA: 59.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.23
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11R)-4,6-dibromo-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione?

The IUPAC name of (1R,10R,11R)-4,6-dibromo-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione (CID 98308481) is (1R,10R,11R)-4,6-dibromo-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione.

What is the SMILES notation for (1R,10R,11R)-4,6-dibromo-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione?

The canonical SMILES for (1R,10R,11R)-4,6-dibromo-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione is O=C1Oc2c(Br)cc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](c3ccc(F)cc3)[C@@H]12.

What is the InChIKey of (1R,10R,11R)-4,6-dibromo-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione?

The InChIKey is AQXZZJUYVKUPQQ-YDHLFZDLSA-N. The full InChI is InChI=1S/C19H10Br2FNO3S2/c20-8-5-10-12-13(18(24)26-14(10)11(21)6-8)15(7-1-3-9(22)4-2-7)27-17-16(12)28-19(25)23-17/h1-6,12-13,15H,(H,23,25)/t12-,13-,15-/m0/s1.

What are the key properties of (1R,10R,11R)-4,6-dibromo-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione?

(1R,10R,11R)-4,6-dibromo-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione has a molecular weight of 543.23 g/mol, XLogP of 5.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,11R)-4,6-dibromo-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione is sourced from PubChem (CID 98308481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).