11-[(2-fluoro-5-nitrophenyl)methyl]-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

C22H11F4N3O4 — CID 25216519

IUPAC11-[(2-fluoro-5-nitrophenyl)methyl]-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESO=c1oc2ncccc2c2c3cc(C(F)(F)F)ccc3n(Cc3cc([N+](=O)[O-])ccc3F)c12
InChIInChI=1S/C22H11F4N3O4/c23-16-5-4-13(29(31)32)8-11(16)10-28-17-6-3-12(22(24,25)26)9-15(17)18-14-2-1-7-27-20(14)33-21(30)19(18)28/h1-9H,10H2
InChIKeyFSPMNRUWFZVRMQ-UHFFFAOYSA-N
MW457.34 g/mol
LogP5.41
Rot. Bonds3

About 11-[(2-fluoro-5-nitrophenyl)methyl]-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one

11-[(2-fluoro-5-nitrophenyl)methyl]-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (PubChem CID 25216519) has the molecular formula C22H11F4N3O4 and a molecular weight of 457.34 g/mol. Its IUPAC name is 11-[(2-fluoro-5-nitrophenyl)methyl]-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.

Molecular Properties

Compound Name11-[(2-fluoro-5-nitrophenyl)methyl]-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
PubChem CID25216519
Molecular FormulaC22H11F4N3O4
Molecular Weight457.34 g/mol
Exact Mass457.07
IUPAC Name11-[(2-fluoro-5-nitrophenyl)methyl]-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one
SMILESO=c1oc2ncccc2c2c3cc(C(F)(F)F)ccc3n(Cc3cc([N+](=O)[O-])ccc3F)c12
InChIInChI=1S/C22H11F4N3O4/c23-16-5-4-13(29(31)32)8-11(16)10-28-17-6-3-12(22(24,25)26)9-15(17)18-14-2-1-7-27-20(14)33-21(30)19(18)28/h1-9H,10H2
InChIKeyFSPMNRUWFZVRMQ-UHFFFAOYSA-N
XLogP5.41
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.34
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-[(2-fluoro-5-nitrophenyl)methyl]-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(2-fluoro-5-nitrophenyl)methyl]-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The IUPAC name of 11-[(2-fluoro-5-nitrophenyl)methyl]-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one (CID 25216519) is 11-[(2-fluoro-5-nitrophenyl)methyl]-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one.
What is the SMILES notation for 11-[(2-fluoro-5-nitrophenyl)methyl]-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The canonical SMILES for 11-[(2-fluoro-5-nitrophenyl)methyl]-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is O=c1oc2ncccc2c2c3cc(C(F)(F)F)ccc3n(Cc3cc([N+](=O)[O-])ccc3F)c12.
What is the InChIKey of 11-[(2-fluoro-5-nitrophenyl)methyl]-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
The InChIKey is FSPMNRUWFZVRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F4N3O4/c23-16-5-4-13(29(31)32)8-11(16)10-28-17-6-3-12(22(24,25)26)9-15(17)18-14-2-1-7-27-20(14)33-21(30)19(18)28/h1-9H,10H2.
What are the key properties of 11-[(2-fluoro-5-nitrophenyl)methyl]-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one?
11-[(2-fluoro-5-nitrophenyl)methyl]-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one has a molecular weight of 457.34 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-fluoro-5-nitrophenyl)methyl]-15-(trifluoromethyl)-8-oxa-6,11-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaen-9-one is sourced from PubChem (CID 25216519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).