13-butan-2-yl-3,4,5,6-tetrafluoro-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

C22H13F4NO2 — CID 118330620

IUPAC13-butan-2-yl-3,4,5,6-tetrafluoro-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
SMILESCCC(C)c1cc2c(=O)cc3c4c(F)c(F)c(F)c(F)c4c4cc(=O)c(c1)c2n34
InChIInChI=1S/C22H13F4NO2/c1-3-8(2)9-4-10-14(28)6-12-16-17(19(24)21(26)20(25)18(16)23)13-7-15(29)11(5-9)22(10)27(12)13/h4-8H,3H2,1-2H3
InChIKeyZKNWTHQKKDVRRB-UHFFFAOYSA-N
MW399.34 g/mol
LogP5.06
Rot. Bonds2

About 13-butan-2-yl-3,4,5,6-tetrafluoro-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

13-butan-2-yl-3,4,5,6-tetrafluoro-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 118330620) has the molecular formula C22H13F4NO2 and a molecular weight of 399.34 g/mol. Its IUPAC name is 13-butan-2-yl-3,4,5,6-tetrafluoro-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 Name13-butan-2-yl-3,4,5,6-tetrafluoro-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 CID118330620
Molecular FormulaC22H13F4NO2
Molecular Weight399.34 g/mol
Exact Mass399.09
IUPAC Name13-butan-2-yl-3,4,5,6-tetrafluoro-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
SMILESCCC(C)c1cc2c(=O)cc3c4c(F)c(F)c(F)c(F)c4c4cc(=O)c(c1)c2n34
InChIInChI=1S/C22H13F4NO2/c1-3-8(2)9-4-10-14(28)6-12-16-17(19(24)21(26)20(25)18(16)23)13-7-15(29)11(5-9)22(10)27(12)13/h4-8H,3H2,1-2H3
InChIKeyZKNWTHQKKDVRRB-UHFFFAOYSA-N
XLogP5.06
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.34
LogP ≤ 55.06
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 13-butan-2-yl-3,4,5,6-tetrafluoro-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 13-butan-2-yl-3,4,5,6-tetrafluoro-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 13-butan-2-yl-3,4,5,6-tetrafluoro-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 118330620) is 13-butan-2-yl-3,4,5,6-tetrafluoro-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 13-butan-2-yl-3,4,5,6-tetrafluoro-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 13-butan-2-yl-3,4,5,6-tetrafluoro-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 CCC(C)c1cc2c(=O)cc3c4c(F)c(F)c(F)c(F)c4c4cc(=O)c(c1)c2n34.
What is the InChIKey of 13-butan-2-yl-3,4,5,6-tetrafluoro-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 ZKNWTHQKKDVRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4NO2/c1-3-8(2)9-4-10-14(28)6-12-16-17(19(24)21(26)20(25)18(16)23)13-7-15(29)11(5-9)22(10)27(12)13/h4-8H,3H2,1-2H3.
What are the key properties of 13-butan-2-yl-3,4,5,6-tetrafluoro-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?
13-butan-2-yl-3,4,5,6-tetrafluoro-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 399.34 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-butan-2-yl-3,4,5,6-tetrafluoro-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 118330620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).