3,4,5,6-tetrafluoro-13-propyl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2(7),3,5,8,11(19),12,14-octaene-10,16-dione

C21H11F4NO2 — CID 118330618

IUPAC3,4,5,6-tetrafluoro-13-propyl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2(7),3,5,8,11(19),12,14-octaene-10,16-dione
SMILESCCCc1cc2c(=O)cc3c4c(F)c(F)c(F)c(F)c4c4cc(=O)c(c1)c2n34
InChIInChI=1S/C21H11F4NO2/c1-2-3-8-4-9-13(27)6-11-15-16(18(23)20(25)19(24)17(15)22)12-7-14(28)10(5-8)21(9)26(11)12/h4-7H,2-3H2,1H3
InChIKeyBHLHLEMMFVGESX-UHFFFAOYSA-N
MW385.32 g/mol
LogP4.50
Rot. Bonds2

About 3,4,5,6-tetrafluoro-13-propyl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2(7),3,5,8,11(19),12,14-octaene-10,16-dione

3,4,5,6-tetrafluoro-13-propyl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2(7),3,5,8,11(19),12,14-octaene-10,16-dione (PubChem CID 118330618) has the molecular formula C21H11F4NO2 and a molecular weight of 385.32 g/mol. Its IUPAC name is 3,4,5,6-tetrafluoro-13-propyl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2(7),3,5,8,11(19),12,14-octaene-10,16-dione.

Molecular Properties

Compound Name3,4,5,6-tetrafluoro-13-propyl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2(7),3,5,8,11(19),12,14-octaene-10,16-dione
PubChem CID118330618
Molecular FormulaC21H11F4NO2
Molecular Weight385.32 g/mol
Exact Mass385.07
IUPAC Name3,4,5,6-tetrafluoro-13-propyl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2(7),3,5,8,11(19),12,14-octaene-10,16-dione
SMILESCCCc1cc2c(=O)cc3c4c(F)c(F)c(F)c(F)c4c4cc(=O)c(c1)c2n34
InChIInChI=1S/C21H11F4NO2/c1-2-3-8-4-9-13(27)6-11-15-16(18(23)20(25)19(24)17(15)22)12-7-14(28)10(5-8)21(9)26(11)12/h4-7H,2-3H2,1H3
InChIKeyBHLHLEMMFVGESX-UHFFFAOYSA-N
XLogP4.50
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3,4,5,6-tetrafluoro-13-propyl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2(7),3,5,8,11(19),12,14-octaene-10,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrafluoro-13-propyl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2(7),3,5,8,11(19),12,14-octaene-10,16-dione?
The IUPAC name of 3,4,5,6-tetrafluoro-13-propyl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2(7),3,5,8,11(19),12,14-octaene-10,16-dione (CID 118330618) is 3,4,5,6-tetrafluoro-13-propyl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2(7),3,5,8,11(19),12,14-octaene-10,16-dione.
What is the SMILES notation for 3,4,5,6-tetrafluoro-13-propyl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2(7),3,5,8,11(19),12,14-octaene-10,16-dione?
The canonical SMILES for 3,4,5,6-tetrafluoro-13-propyl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2(7),3,5,8,11(19),12,14-octaene-10,16-dione is CCCc1cc2c(=O)cc3c4c(F)c(F)c(F)c(F)c4c4cc(=O)c(c1)c2n34.
What is the InChIKey of 3,4,5,6-tetrafluoro-13-propyl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2(7),3,5,8,11(19),12,14-octaene-10,16-dione?
The InChIKey is BHLHLEMMFVGESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F4NO2/c1-2-3-8-4-9-13(27)6-11-15-16(18(23)20(25)19(24)17(15)22)12-7-14(28)10(5-8)21(9)26(11)12/h4-7H,2-3H2,1H3.
What are the key properties of 3,4,5,6-tetrafluoro-13-propyl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2(7),3,5,8,11(19),12,14-octaene-10,16-dione?
3,4,5,6-tetrafluoro-13-propyl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2(7),3,5,8,11(19),12,14-octaene-10,16-dione has a molecular weight of 385.32 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrafluoro-13-propyl-18-azapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(17),2(7),3,5,8,11(19),12,14-octaene-10,16-dione is sourced from PubChem (CID 118330618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).