17-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C30H19F3N2O3 — CID 71945086

IUPAC17-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1N=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C30H19F3N2O3/c31-30(32,33)17-7-5-6-16(14-17)23-13-12-18(38-23)15-34-35-28(36)26-24-19-8-1-2-9-20(19)25(27(26)29(35)37)22-11-4-3-10-21(22)24/h1-15,24-27H
InChIKeyZZUOZTOXFXQMQT-UHFFFAOYSA-N
MW512.49 g/mol
LogP6.19
Rot. Bonds3

About 17-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 71945086) has the molecular formula C30H19F3N2O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is 17-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name17-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID71945086
Molecular FormulaC30H19F3N2O3
Molecular Weight512.49 g/mol
Exact Mass512.13
IUPAC Name17-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1N=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C30H19F3N2O3/c31-30(32,33)17-7-5-6-16(14-17)23-13-12-18(38-23)15-34-35-28(36)26-24-19-8-1-2-9-20(19)25(27(26)29(35)37)22-11-4-3-10-21(22)24/h1-15,24-27H
InChIKeyZZUOZTOXFXQMQT-UHFFFAOYSA-N
XLogP6.19
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 17-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 71945086) is 17-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 17-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 17-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1N=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 17-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is ZZUOZTOXFXQMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N2O3/c31-30(32,33)17-7-5-6-16(14-17)23-13-12-18(38-23)15-34-35-28(36)26-24-19-8-1-2-9-20(19)25(27(26)29(35)37)22-11-4-3-10-21(22)24/h1-15,24-27H.
What are the key properties of 17-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 512.49 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 71945086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).