4-tert-butyl-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

C21H16F6N4O3 — CID 157357641

IUPAC4-tert-butyl-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
SMILESCC(C)(C)c1cn2c3cc[nH]c(=O)c3c3cnccc3c2n1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H16N4O.C4F6O2/c1-17(2,3)13-9-21-12-5-7-19-16(22)14(12)11-8-18-6-4-10(11)15(21)20-13;5-3(6,7)1(11)2(12)4(8,9)10/h4-9H,1-3H3,(H,19,22);
InChIKeyBIGVTHYJTUGPGM-UHFFFAOYSA-N
MW486.37 g/mol
LogP4.27
Rot. Bonds1

About 4-tert-butyl-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-tert-butyl-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 (PubChem CID 157357641) has the molecular formula C21H16F6N4O3 and a molecular weight of 486.37 g/mol. Its IUPAC name is 4-tert-butyl-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.

Molecular Properties

Compound Name4-tert-butyl-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
PubChem CID157357641
Molecular FormulaC21H16F6N4O3
Molecular Weight486.37 g/mol
Exact Mass486.11
IUPAC Name4-tert-butyl-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
SMILESCC(C)(C)c1cn2c3cc[nH]c(=O)c3c3cnccc3c2n1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H16N4O.C4F6O2/c1-17(2,3)13-9-21-12-5-7-19-16(22)14(12)11-8-18-6-4-10(11)15(21)20-13;5-3(6,7)1(11)2(12)4(8,9)10/h4-9H,1-3H3,(H,19,22);
InChIKeyBIGVTHYJTUGPGM-UHFFFAOYSA-N
XLogP4.27
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-tert-butyl-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 with MolForge

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Related Compounds

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
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
6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
CID 25097797
5-(2-oxo-2-piperidin-4-ylethyl)-2H-pyrido[4,3-c][1,6]naphthyridine-1,6-dione;dihydrochloride
CID 68914756
6-propan-2-yl-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
CID 67416123
2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-9H-[1,3]thiazolo[5,4-f][2,9]phenanthrolin-8-one
CID 87508485
2-tert-butylimidazo[1,2-a]pyrazine-8-carboxylic acid
CID 63260372
3-(1-tert-butylimidazo[4,5-c]pyridin-2-yl)-1,1,1-trifluoropropan-2-one
CID 79873092
2-methyl-1-oxopyrido[3,4-d]pyridazine-4-carboxylic acid
CID 171631011
1-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-2-(3,3,3-trifluoropropylamino)ethanone
CID 155155080
4-(2-pyridin-3-ylethynyl)-6-(2,2,2-trifluoroethylamino)-2H-pyrido[4,3-c][1,6]naphthyridin-1-one
CID 59375661
methyl 8-oxo-7H-2,7-naphthyridine-4-carboxylate
CID 66523140

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-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?
The IUPAC name of 4-tert-butyl-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 (CID 157357641) is 4-tert-butyl-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.
What is the SMILES notation for 4-tert-butyl-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?
The canonical SMILES for 4-tert-butyl-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 is CC(C)(C)c1cn2c3cc[nH]c(=O)c3c3cnccc3c2n1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-tert-butyl-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?
The InChIKey is BIGVTHYJTUGPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O.C4F6O2/c1-17(2,3)13-9-21-12-5-7-19-16(22)14(12)11-8-18-6-4-10(11)15(21)20-13;5-3(6,7)1(11)2(12)4(8,9)10/h4-9H,1-3H3,(H,19,22);.
What are the key properties of 4-tert-butyl-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-tert-butyl-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 has a molecular weight of 486.37 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-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 is sourced from PubChem (CID 157357641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).