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

C22H18F4N2O4 — CID 171592082

IUPAC6,13-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
SMILESCCCCN1C(=O)c2c(F)c(F)c3c4c(c(F)c(F)c(c24)C1=O)C(=O)N(CCCC)C3=O
InChIInChI=1S/C22H18F4N2O4/c1-3-5-7-27-19(29)11-9-10-13(17(25)15(11)23)21(31)28(8-6-4-2)22(32)14(10)18(26)16(24)12(9)20(27)30/h3-8H2,1-2H3
InChIKeyNDIBLSKPGZFBRD-UHFFFAOYSA-N
MW450.39 g/mol
LogP4.19
Rot. Bonds6

About 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

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 (PubChem CID 171592082) has the molecular formula C22H18F4N2O4 and a molecular weight of 450.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,13-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
PubChem CID171592082
Molecular FormulaC22H18F4N2O4
Molecular Weight450.39 g/mol
Exact Mass450.12
IUPAC Name6,13-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
SMILESCCCCN1C(=O)c2c(F)c(F)c3c4c(c(F)c(F)c(c24)C1=O)C(=O)N(CCCC)C3=O
InChIInChI=1S/C22H18F4N2O4/c1-3-5-7-27-19(29)11-9-10-13(17(25)15(11)23)21(31)28(8-6-4-2)22(32)14(10)18(26)16(24)12(9)20(27)30/h3-8H2,1-2H3
InChIKeyNDIBLSKPGZFBRD-UHFFFAOYSA-N
XLogP4.19
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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7,18-dibutyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139206036
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
3,4,5,6,7,8-hexafluoro-1-(4-hydroxybutyl)benzo[cd]indol-2-one
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5,6-dibromo-2-butylisoindole-1,3-dione
CID 167440985
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
1-butylpyrrole-2,5-dione;silane
CID 160820729
7-butyl-18-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 20683575
6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione
CID 134941631
11,14,22,26-tetrabromo-7,18-dibutyl-10,15,21,25-tetrakis(phenylsulfanyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 134850974
5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione
CID 102432668

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN1C(=O)c2c(F)c(F)c3c4c(c(F)c(F)c(c24)C1=O)C(=O)N(CCCC)C3=O.
What is the InChIKey of 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?
The InChIKey is NDIBLSKPGZFBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N2O4/c1-3-5-7-27-19(29)11-9-10-13(17(25)15(11)23)21(31)28(8-6-4-2)22(32)14(10)18(26)16(24)12(9)20(27)30/h3-8H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 450.39 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171592082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).