(1R,11S)-14-(4-bromophenyl)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C32H23BrClN3O6S2 — CID 43849292

About (1R,11S)-14-(4-bromophenyl)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,11S)-14-(4-bromophenyl)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 43849292) has the molecular formula C32H23BrClN3O6S2 and a molecular weight of 725.04 g/mol. Its IUPAC name is (1R,11S)-14-(4-bromophenyl)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: (1R,11S)-14-(4-bromophenyl)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 43849292
• Molecular Formula: C32H23BrClN3O6S2
• Molecular Weight: 725.04 g/mol
• Exact Mass: 722.99
• IUPAC Name: (1R,11S)-14-(4-bromophenyl)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: O=C1C2C(C(=O)N1c1ccc(Br)cc1)[C@@H]1C[C@H]2C2Sc3[nH]c(=O)sc3C(c3cc([N+](=O)[O-])ccc3OCc3cccc(Cl)c3)C21
• InChI: InChI=1S/C32H23BrClN3O6S2/c33-15-4-6-17(7-5-15)36-30(38)25-20-12-21(26(25)31(36)39)27-24(20)23(28-29(44-27)35-32(40)45-28)19-11-18(37(41)42)8-9-22(19)43-13-14-2-1-3-16(34)10-14/h1-11,20-21,23-27H,12-13H2,(H,35,40)/t20-,21-,23?,24?,25?,26?,27?/m1/s1
• InChIKey: NUAABPZLVXLTET-BOKKFIIESA-N
• XLogP: 7.02
• TPSA: 122.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.04
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,11S)-14-(4-bromophenyl)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (1R,11S)-14-(4-bromophenyl)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 43849292) is (1R,11S)-14-(4-bromophenyl)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (1R,11S)-14-(4-bromophenyl)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (1R,11S)-14-(4-bromophenyl)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is O=C1C2C(C(=O)N1c1ccc(Br)cc1)[C@@H]1C[C@H]2C2Sc3[nH]c(=O)sc3C(c3cc([N+](=O)[O-])ccc3OCc3cccc(Cl)c3)C21.

What is the InChIKey of (1R,11S)-14-(4-bromophenyl)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is NUAABPZLVXLTET-BOKKFIIESA-N. The full InChI is InChI=1S/C32H23BrClN3O6S2/c33-15-4-6-17(7-5-15)36-30(38)25-20-12-21(26(25)31(36)39)27-24(20)23(28-29(44-27)35-32(40)45-28)19-11-18(37(41)42)8-9-22(19)43-13-14-2-1-3-16(34)10-14/h1-11,20-21,23-27H,12-13H2,(H,35,40)/t20-,21-,23?,24?,25?,26?,27?/m1/s1.

What are the key properties of (1R,11S)-14-(4-bromophenyl)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1R,11S)-14-(4-bromophenyl)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 725.04 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S)-14-(4-bromophenyl)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 43849292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).