13-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone

C22H7F15N2O4 — CID 88898104

IUPAC13-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone
SMILESO=c1[nH]c(=O)c2ccc1c1c3cc(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(c(=O)[nH]c3=O)c21
InChIInChI=1S/C22H7F15N2O4/c23-16(24,17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)37)4-5-3-8-10-6-1-2-7(13(41)38-12(6)40)11(10)9(5)15(43)39-14(8)42/h1-3H,4H2,(H,38,40,41)(H,39,42,43)
InChIKeyFXFSLRQHUNPXBB-UHFFFAOYSA-N
MW648.28 g/mol
LogP5.04
Rot. Bonds7

About 13-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone

13-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone (PubChem CID 88898104) has the molecular formula C22H7F15N2O4 and a molecular weight of 648.28 g/mol. Its IUPAC name is 13-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone.

Molecular Properties

Compound Name13-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone
PubChem CID88898104
Molecular FormulaC22H7F15N2O4
Molecular Weight648.28 g/mol
Exact Mass648.02
IUPAC Name13-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone
SMILESO=c1[nH]c(=O)c2ccc1c1c3cc(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(c(=O)[nH]c3=O)c21
InChIInChI=1S/C22H7F15N2O4/c23-16(24,17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)37)4-5-3-8-10-6-1-2-7(13(41)38-12(6)40)11(10)9(5)15(43)39-14(8)42/h1-3H,4H2,(H,38,40,41)(H,39,42,43)
InChIKeyFXFSLRQHUNPXBB-UHFFFAOYSA-N
XLogP5.04
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.28
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone?
The IUPAC name of 13-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone (CID 88898104) is 13-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone.
What is the SMILES notation for 13-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone?
The canonical SMILES for 13-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone is O=c1[nH]c(=O)c2ccc1c1c3cc(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(c(=O)[nH]c3=O)c21.
What is the InChIKey of 13-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone?
The InChIKey is FXFSLRQHUNPXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H7F15N2O4/c23-16(24,17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)37)4-5-3-8-10-6-1-2-7(13(41)38-12(6)40)11(10)9(5)15(43)39-14(8)42/h1-3H,4H2,(H,38,40,41)(H,39,42,43).
What are the key properties of 13-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone?
13-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone has a molecular weight of 648.28 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone is sourced from PubChem (CID 88898104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).