(12R,13S,15R,16S,17S)-16-chloro-12-(2-fluorophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene

C28H22ClFN2O2S — CID 124767289

About (12R,13S,15R,16S,17S)-16-chloro-12-(2-fluorophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene

(12R,13S,15R,16S,17S)-16-chloro-12-(2-fluorophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene (PubChem CID 124767289) has the molecular formula C28H22ClFN2O2S and a molecular weight of 505.01 g/mol. Its IUPAC name is (12R,13S,15R,16S,17S)-16-chloro-12-(2-fluorophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene.

Molecular Properties

• Compound Name: (12R,13S,15R,16S,17S)-16-chloro-12-(2-fluorophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene
• PubChem CID: 124767289
• Molecular Formula: C28H22ClFN2O2S
• Molecular Weight: 505.01 g/mol
• Exact Mass: 504.11
• IUPAC Name: (12R,13S,15R,16S,17S)-16-chloro-12-(2-fluorophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene
• SMILES: O=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@@H](c3c(ccc4ccccc34)N[C@H]2c2ccccc2F)[C@@H]1Cl
• InChI: InChI=1S/C28H22ClFN2O2S/c29-27-24(35-23-12-6-5-11-22(23)32(33)34)15-19-26(27)25-17-8-2-1-7-16(17)13-14-21(25)31-28(19)18-9-3-4-10-20(18)30/h1-14,19,24,26-28,31H,15H2/t19-,24+,26-,27+,28-/m0/s1
• InChIKey: FCEVFWRDUFKIQW-HTOAFJFDSA-N
• XLogP: 7.93
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.01
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12R,13S,15R,16S,17S)-16-chloro-12-(2-fluorophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene?

The IUPAC name of (12R,13S,15R,16S,17S)-16-chloro-12-(2-fluorophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene (CID 124767289) is (12R,13S,15R,16S,17S)-16-chloro-12-(2-fluorophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene.

What is the SMILES notation for (12R,13S,15R,16S,17S)-16-chloro-12-(2-fluorophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene?

The canonical SMILES for (12R,13S,15R,16S,17S)-16-chloro-12-(2-fluorophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene is O=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@@H](c3c(ccc4ccccc34)N[C@H]2c2ccccc2F)[C@@H]1Cl.

What is the InChIKey of (12R,13S,15R,16S,17S)-16-chloro-12-(2-fluorophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene?

The InChIKey is FCEVFWRDUFKIQW-HTOAFJFDSA-N. The full InChI is InChI=1S/C28H22ClFN2O2S/c29-27-24(35-23-12-6-5-11-22(23)32(33)34)15-19-26(27)25-17-8-2-1-7-16(17)13-14-21(25)31-28(19)18-9-3-4-10-20(18)30/h1-14,19,24,26-28,31H,15H2/t19-,24+,26-,27+,28-/m0/s1.

What are the key properties of (12R,13S,15R,16S,17S)-16-chloro-12-(2-fluorophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene?

(12R,13S,15R,16S,17S)-16-chloro-12-(2-fluorophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene has a molecular weight of 505.01 g/mol, XLogP of 7.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (12R,13S,15R,16S,17S)-16-chloro-12-(2-fluorophenyl)-15-(2-nitrophenyl)sulfanyl-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene is sourced from PubChem (CID 124767289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).