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

C14Cl2F4N2O4 — CID 171592251

IUPAC6,13-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
SMILESO=C1c2c(F)c(F)c3c4c(c(F)c(F)c(c24)C(=O)N1Cl)C(=O)N(Cl)C3=O
InChIInChI=1S/C14Cl2F4N2O4/c15-21-11(23)3-1-2-5(9(19)7(3)17)13(25)22(16)14(26)6(2)10(20)8(18)4(1)12(21)24
InChIKeyYXELQTRQHWGANP-UHFFFAOYSA-N
MW407.06 g/mol
LogP2.90
Rot. Bonds

About 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

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 (PubChem CID 171592251) has the molecular formula C14Cl2F4N2O4 and a molecular weight of 407.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,13-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
PubChem CID171592251
Molecular FormulaC14Cl2F4N2O4
Molecular Weight407.06 g/mol
Exact Mass405.92
IUPAC Name6,13-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
SMILESO=C1c2c(F)c(F)c3c4c(c(F)c(F)c(c24)C(=O)N1Cl)C(=O)N(Cl)C3=O
InChIInChI=1S/C14Cl2F4N2O4/c15-21-11(23)3-1-2-5(9(19)7(3)17)13(25)22(16)14(26)6(2)10(20)8(18)4(1)12(21)24
InChIKeyYXELQTRQHWGANP-UHFFFAOYSA-N
XLogP2.90
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.06
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2c(F)c(F)c3c4c(c(F)c(F)c(c24)C(=O)N1Cl)C(=O)N(Cl)C3=O.
What is the InChIKey of 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?
The InChIKey is YXELQTRQHWGANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14Cl2F4N2O4/c15-21-11(23)3-1-2-5(9(19)7(3)17)13(25)22(16)14(26)6(2)10(20)8(18)4(1)12(21)24.
What are the key properties of 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?
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 has a molecular weight of 407.06 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171592251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).