1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-piperidin-4-yl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one

C22H17F6N5O3 — CID 161463609

IUPAC1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-piperidin-4-yl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=c1[nH]ccc2c1c1cnccc1c1nc(C3CCNCC3)cn21
InChIInChI=1S/C18H17N5O.C4F6O2/c24-18-16-13-9-20-7-3-12(13)17-22-14(11-1-5-19-6-2-11)10-23(17)15(16)4-8-21-18;5-3(6,7)1(11)2(12)4(8,9)10/h3-4,7-11,19H,1-2,5-6H2,(H,21,24);
InChIKeyWCDGIMXCRISMFW-UHFFFAOYSA-N
MW513.40 g/mol
LogP3.44
Rot. Bonds2

About 1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-piperidin-4-yl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one

1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-piperidin-4-yl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one (PubChem CID 161463609) has the molecular formula C22H17F6N5O3 and a molecular weight of 513.40 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-piperidin-4-yl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-piperidin-4-yl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one
PubChem CID161463609
Molecular FormulaC22H17F6N5O3
Molecular Weight513.40 g/mol
Exact Mass513.12
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-piperidin-4-yl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=c1[nH]ccc2c1c1cnccc1c1nc(C3CCNCC3)cn21
InChIInChI=1S/C18H17N5O.C4F6O2/c24-18-16-13-9-20-7-3-12(13)17-22-14(11-1-5-19-6-2-11)10-23(17)15(16)4-8-21-18;5-3(6,7)1(11)2(12)4(8,9)10/h3-4,7-11,19H,1-2,5-6H2,(H,21,24);
InChIKeyWCDGIMXCRISMFW-UHFFFAOYSA-N
XLogP3.44
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.40
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-piperidin-4-yl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one with MolForge

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Related Compounds

4-(4-hydroxycyclohexyl)-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one
CID 135475893
5-(2-oxo-2-piperidin-4-ylethyl)-2H-pyrido[4,3-c][1,6]naphthyridine-1,6-dione;dihydrochloride
CID 68914756
6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
CID 25097797
methyl 2-piperidin-4-ylimidazo[1,2-a]pyridine-8-carboxylate
CID 117136001
2,2,2-trifluoro-1-(3-piperidin-4-ylpyrrolo[3,2-b]pyridin-1-yl)ethanone
CID 112533837
2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one
CID 87508485
6-propan-2-yl-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
CID 67416123
6-[5-(aminomethyl)-3-pyridinyl]-8-(4-piperidin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 58093620
4-methyl-3-piperidin-4-yl-1H-pyridin-2-one
CID 135144921
3-piperidin-4-yl-1,4-dihydropyrido[4,3-d]pyrimidin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 131727241
8-(4-piperidin-4-ylanilino)-6-[3-(trifluoromethoxy)anilino]-2H-2,7-naphthyridin-1-one
CID 66887978
1-methyl-3-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine
CID 84692955

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-piperidin-4-yl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-piperidin-4-yl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one (CID 161463609) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-piperidin-4-yl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-piperidin-4-yl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-piperidin-4-yl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one is O=C(C(=O)C(F)(F)F)C(F)(F)F.O=c1[nH]ccc2c1c1cnccc1c1nc(C3CCNCC3)cn21.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-piperidin-4-yl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one?
The InChIKey is WCDGIMXCRISMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O.C4F6O2/c24-18-16-13-9-20-7-3-12(13)17-22-14(11-1-5-19-6-2-11)10-23(17)15(16)4-8-21-18;5-3(6,7)1(11)2(12)4(8,9)10/h3-4,7-11,19H,1-2,5-6H2,(H,21,24);.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-piperidin-4-yl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one?
1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-piperidin-4-yl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one has a molecular weight of 513.40 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;4-piperidin-4-yl-2,5,10,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,16-heptaen-14-one is sourced from PubChem (CID 161463609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).