2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

C20H14F4N2O4 — CID 171592201

IUPAC2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESCCCN1C(=O)c2c(F)c(F)c3c4c(c(F)c(F)c(c24)C1=O)C(=O)N(CCC)C3=O
InChIInChI=1S/C20H14F4N2O4/c1-3-5-25-17(27)9-7-8-11(15(23)13(9)21)19(29)26(6-4-2)20(30)12(8)16(24)14(22)10(7)18(25)28/h3-6H2,1-2H3
InChIKeyMNTIRGPMECYLRM-UHFFFAOYSA-N
MW422.33 g/mol
LogP3.41
Rot. Bonds4

About 2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (PubChem CID 171592201) has the molecular formula C20H14F4N2O4 and a molecular weight of 422.33 g/mol. Its IUPAC name is 2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
PubChem CID171592201
Molecular FormulaC20H14F4N2O4
Molecular Weight422.33 g/mol
Exact Mass422.09
IUPAC Name2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESCCCN1C(=O)c2c(F)c(F)c3c4c(c(F)c(F)c(c24)C1=O)C(=O)N(CCC)C3=O
InChIInChI=1S/C20H14F4N2O4/c1-3-5-25-17(27)9-7-8-11(15(23)13(9)21)19(29)26(6-4-2)20(30)12(8)16(24)14(22)10(7)18(25)28/h3-6H2,1-2H3
InChIKeyMNTIRGPMECYLRM-UHFFFAOYSA-N
XLogP3.41
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone with MolForge

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Related Compounds

6,13-dibutyl-2,3,9,10-tetrafluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 171592082
hydron;2-propylisoindole-1,3-dione
CID 174827386
6,13-dichloro-2,3,9,10-tetrafluoro-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 171592251
3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one
CID 58320762
4,5,6,7-tetrafluoro-2-(2-oxopropyl)isoindole-1,3-dione
CID 102235342
4,5,6,7-tetrafluoro-2-propyl-1a,7b-dihydrooxireno[2,3-c]isoquinolin-3-one
CID 176704798
2-fluoroprop-2-enoic acid;2-propylisoindole-1,3-dione
CID 142092331
2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 44549418
2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 71623604
2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)acetic acid
CID 177308398
3-methoxy-1-propylpyrrole-2,5-dione
CID 174719106
5-propyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 75146557

Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The IUPAC name of 2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (CID 171592201) is 2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is CCCN1C(=O)c2c(F)c(F)c3c4c(c(F)c(F)c(c24)C1=O)C(=O)N(CCC)C3=O.
What is the InChIKey of 2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The InChIKey is MNTIRGPMECYLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N2O4/c1-3-5-25-17(27)9-7-8-11(15(23)13(9)21)19(29)26(6-4-2)20(30)12(8)16(24)14(22)10(7)18(25)28/h3-6H2,1-2H3.
What are the key properties of 2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone has a molecular weight of 422.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,10-tetrafluoro-6,13-dipropyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 171592201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).