(1R,2R,9R,10S,11S,12S,16R)-9-(3-bromophenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C26H21BrN2O3S2 — CID 19250467

About (1R,2R,9R,10S,11S,12S,16R)-9-(3-bromophenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,2R,9R,10S,11S,12S,16R)-9-(3-bromophenyl)-14-(4-methylphenyl)-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 19250467) has the molecular formula C26H21BrN2O3S2 and a molecular weight of 553.50 g/mol. Its IUPAC name is (1R,2R,9R,10S,11S,12S,16R)-9-(3-bromophenyl)-14-(4-methylphenyl)-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,2R,9R,10S,11S,12S,16R)-9-(3-bromophenyl)-14-(4-methylphenyl)-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: 19250467
• Molecular Formula: C26H21BrN2O3S2
• Molecular Weight: 553.50 g/mol
• Exact Mass: 552.02
• IUPAC Name: (1R,2R,9R,10S,11S,12S,16R)-9-(3-bromophenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@H](c3cccc(Br)c3)c3sc(=O)[nH]c3S[C@H]42)cc1
• InChI: InChI=1S/C26H21BrN2O3S2/c1-11-5-7-14(8-6-11)29-24(30)19-15-10-16(20(19)25(29)31)21-18(15)17(12-3-2-4-13(27)9-12)22-23(33-21)28-26(32)34-22/h2-9,15-21H,10H2,1H3,(H,28,32)/t15-,16-,17+,18+,19+,20+,21-/m1/s1
• InChIKey: NEVGPQWIOOJDPA-URNIPBEBSA-N
• XLogP: 5.19
• TPSA: 70.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	5.19
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R,10S,11S,12S,16R)-9-(3-bromophenyl)-14-(4-methylphenyl)-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,2R,9R,10S,11S,12S,16R)-9-(3-bromophenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 19250467) is (1R,2R,9R,10S,11S,12S,16R)-9-(3-bromophenyl)-14-(4-methylphenyl)-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,2R,9R,10S,11S,12S,16R)-9-(3-bromophenyl)-14-(4-methylphenyl)-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,2R,9R,10S,11S,12S,16R)-9-(3-bromophenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2[C@H](c3cccc(Br)c3)c3sc(=O)[nH]c3S[C@H]42)cc1.

What is the InChIKey of (1R,2R,9R,10S,11S,12S,16R)-9-(3-bromophenyl)-14-(4-methylphenyl)-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 NEVGPQWIOOJDPA-URNIPBEBSA-N. The full InChI is InChI=1S/C26H21BrN2O3S2/c1-11-5-7-14(8-6-11)29-24(30)19-15-10-16(20(19)25(29)31)21-18(15)17(12-3-2-4-13(27)9-12)22-23(33-21)28-26(32)34-22/h2-9,15-21H,10H2,1H3,(H,28,32)/t15-,16-,17+,18+,19+,20+,21-/m1/s1.

What are the key properties of (1R,2R,9R,10S,11S,12S,16R)-9-(3-bromophenyl)-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1R,2R,9R,10S,11S,12S,16R)-9-(3-bromophenyl)-14-(4-methylphenyl)-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 553.50 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10S,11S,12S,16R)-9-(3-bromophenyl)-14-(4-methylphenyl)-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 19250467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).