(8E)-7,7-difluoro-17-nitro-6-phenylmethoxy-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaene

C22H17F5N4O5 — CID 162726601

IUPAC(8E)-7,7-difluoro-17-nitro-6-phenylmethoxy-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)C(F)(F)/C=C/CCCO2
InChIInChI=1S/C22H17F5N4O5/c23-21(24)9-5-2-6-10-34-18-14(22(25,26)27)11-15(31(32)33)16(28-18)19-29-30-20(36-19)17(21)35-12-13-7-3-1-4-8-13/h1,3-5,7-9,11,17H,2,6,10,12H2/b9-5+
InChIKeyYBSLAUKCFTUZHQ-WEVVVXLNSA-N
MW512.39 g/mol
LogP5.68
Rot. Bonds4

About (8E)-7,7-difluoro-17-nitro-6-phenylmethoxy-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaene

(8E)-7,7-difluoro-17-nitro-6-phenylmethoxy-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaene (PubChem CID 162726601) has the molecular formula C22H17F5N4O5 and a molecular weight of 512.39 g/mol. Its IUPAC name is (8E)-7,7-difluoro-17-nitro-6-phenylmethoxy-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaene.

Molecular Properties

Compound Name(8E)-7,7-difluoro-17-nitro-6-phenylmethoxy-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaene
PubChem CID162726601
Molecular FormulaC22H17F5N4O5
Molecular Weight512.39 g/mol
Exact Mass512.11
IUPAC Name(8E)-7,7-difluoro-17-nitro-6-phenylmethoxy-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)C(F)(F)/C=C/CCCO2
InChIInChI=1S/C22H17F5N4O5/c23-21(24)9-5-2-6-10-34-18-14(22(25,26)27)11-15(31(32)33)16(28-18)19-29-30-20(36-19)17(21)35-12-13-7-3-1-4-8-13/h1,3-5,7-9,11,17H,2,6,10,12H2/b9-5+
InChIKeyYBSLAUKCFTUZHQ-WEVVVXLNSA-N
XLogP5.68
TPSA113.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.39
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze (8E)-7,7-difluoro-17-nitro-6-phenylmethoxy-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8E)-7,7-difluoro-17-nitro-6-phenylmethoxy-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaene?
The IUPAC name of (8E)-7,7-difluoro-17-nitro-6-phenylmethoxy-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaene (CID 162726601) is (8E)-7,7-difluoro-17-nitro-6-phenylmethoxy-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaene.
What is the SMILES notation for (8E)-7,7-difluoro-17-nitro-6-phenylmethoxy-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaene?
The canonical SMILES for (8E)-7,7-difluoro-17-nitro-6-phenylmethoxy-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaene is O=[N+]([O-])c1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)C(F)(F)/C=C/CCCO2.
What is the InChIKey of (8E)-7,7-difluoro-17-nitro-6-phenylmethoxy-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaene?
The InChIKey is YBSLAUKCFTUZHQ-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H17F5N4O5/c23-21(24)9-5-2-6-10-34-18-14(22(25,26)27)11-15(31(32)33)16(28-18)19-29-30-20(36-19)17(21)35-12-13-7-3-1-4-8-13/h1,3-5,7-9,11,17H,2,6,10,12H2/b9-5+.
What are the key properties of (8E)-7,7-difluoro-17-nitro-6-phenylmethoxy-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaene?
(8E)-7,7-difluoro-17-nitro-6-phenylmethoxy-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaene has a molecular weight of 512.39 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-7,7-difluoro-17-nitro-6-phenylmethoxy-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaene is sourced from PubChem (CID 162726601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).