(12S)-18-bromo-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(21),2,4,9,17,19-hexaene

C25H23BrF3N5O4 — CID 175741235

About (12S)-18-bromo-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(21),2,4,9,17,19-hexaene

(12S)-18-bromo-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(21),2,4,9,17,19-hexaene (PubChem CID 175741235) has the molecular formula C25H23BrF3N5O4 and a molecular weight of 594.39 g/mol. Its IUPAC name is (12S)-18-bromo-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(21),2,4,9,17,19-hexaene.

Molecular Properties

• Compound Name: (12S)-18-bromo-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(21),2,4,9,17,19-hexaene
• PubChem CID: 175741235
• Molecular Formula: C25H23BrF3N5O4
• Molecular Weight: 594.39 g/mol
• Exact Mass: 593.09
• IUPAC Name: (12S)-18-bromo-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(21),2,4,9,17,19-hexaene
• SMILES: O=[N+]([O-])c1cc(Br)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CCC=CC[C@@H]1CCCN21
• InChI: InChI=1S/C25H23BrF3N5O4/c26-18-14-19(34(35)36)20-22-31-32-23(38-22)24(25(27,28)29,37-15-16-8-3-1-4-9-16)12-6-2-5-10-17-11-7-13-33(17)21(18)30-20/h1-5,8-9,14,17H,6-7,10-13,15H2/t17-,24?/m1/s1
• InChIKey: ITPGIEXATXHQMT-BPNWFJGMSA-N
• XLogP: 6.49
• TPSA: 107.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.39
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 (12S)-18-bromo-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(21),2,4,9,17,19-hexaene?

The IUPAC name of (12S)-18-bromo-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(21),2,4,9,17,19-hexaene (CID 175741235) is (12S)-18-bromo-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(21),2,4,9,17,19-hexaene.

What is the SMILES notation for (12S)-18-bromo-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(21),2,4,9,17,19-hexaene?

The canonical SMILES for (12S)-18-bromo-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(21),2,4,9,17,19-hexaene is O=[N+]([O-])c1cc(Br)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CCC=CC[C@@H]1CCCN21.

What is the InChIKey of (12S)-18-bromo-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(21),2,4,9,17,19-hexaene?

The InChIKey is ITPGIEXATXHQMT-BPNWFJGMSA-N. The full InChI is InChI=1S/C25H23BrF3N5O4/c26-18-14-19(34(35)36)20-22-31-32-23(38-22)24(25(27,28)29,37-15-16-8-3-1-4-9-16)12-6-2-5-10-17-11-7-13-33(17)21(18)30-20/h1-5,8-9,14,17H,6-7,10-13,15H2/t17-,24?/m1/s1.

What are the key properties of (12S)-18-bromo-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(21),2,4,9,17,19-hexaene?

(12S)-18-bromo-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(21),2,4,9,17,19-hexaene has a molecular weight of 594.39 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-18-bromo-20-nitro-6-phenylmethoxy-6-(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(21),2,4,9,17,19-hexaene is sourced from PubChem (CID 175741235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).