6-tert-butyl-4H-1,4-benzoxazin-3-one;tert-butyl 6-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline

C80H109F4N5O8 — CID 158824107

IUPAC6-tert-butyl-4H-1,4-benzoxazin-3-one;tert-butyl 6-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline
SMILESCC(C)(C)OC(=O)N1CCOc2ccc(C(C)(C)C)cc21.CC(C)(C)c1ccc2c(c1)NC(=O)CO2.CC(C)(C)c1ccc2c(c1)NCCC2.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC1(C)Cc2cc(C(C)(C)C)ccc2N1
InChIInChI=1S/C17H25NO3.C14H21N.C13H19N.C12H12F4O2.C12H15NO2.C12H17NO/c1-16(2,3)12-7-8-14-13(11-12)18(9-10-20-14)15(19)21-17(4,5)6;1-13(2,3)11-6-7-12-10(8-11)9-14(4,5)15-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-10(2,3)7-4-5-8-9(6-7)18-12(15,16)11(13,14)17-8;1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11/h7-8,11H,9-10H2,1-6H3;6-8,15H,9H2,1-5H3;6-7,9,14H,4-5,8H2,1-3H3;4-6H,1-3H3;4-6H,7H2,1-3H3,(H,13,14);4-5,8,13H,6-7H2,1-3H3
InChIKeyIWFVZPCCJZQNPH-UHFFFAOYSA-N
MW1344.77 g/mol
LogP20.24
Rot. Bonds

About 6-tert-butyl-4H-1,4-benzoxazin-3-one;tert-butyl 6-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline

6-tert-butyl-4H-1,4-benzoxazin-3-one;tert-butyl 6-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline (PubChem CID 158824107) has the molecular formula C80H109F4N5O8 and a molecular weight of 1344.77 g/mol. Its IUPAC name is 6-tert-butyl-4H-1,4-benzoxazin-3-one;tert-butyl 6-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name6-tert-butyl-4H-1,4-benzoxazin-3-one;tert-butyl 6-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline
PubChem CID158824107
Molecular FormulaC80H109F4N5O8
Molecular Weight1344.77 g/mol
Exact Mass1343.82
IUPAC Name6-tert-butyl-4H-1,4-benzoxazin-3-one;tert-butyl 6-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline
SMILESCC(C)(C)OC(=O)N1CCOc2ccc(C(C)(C)C)cc21.CC(C)(C)c1ccc2c(c1)NC(=O)CO2.CC(C)(C)c1ccc2c(c1)NCCC2.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC1(C)Cc2cc(C(C)(C)C)ccc2N1
InChIInChI=1S/C17H25NO3.C14H21N.C13H19N.C12H12F4O2.C12H15NO2.C12H17NO/c1-16(2,3)12-7-8-14-13(11-12)18(9-10-20-14)15(19)21-17(4,5)6;1-13(2,3)11-6-7-12-10(8-11)9-14(4,5)15-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-10(2,3)7-4-5-8-9(6-7)18-12(15,16)11(13,14)17-8;1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11/h7-8,11H,9-10H2,1-6H3;6-8,15H,9H2,1-5H3;6-7,9,14H,4-5,8H2,1-3H3;4-6H,1-3H3;4-6H,7H2,1-3H3,(H,13,14);4-5,8,13H,6-7H2,1-3H3
InChIKeyIWFVZPCCJZQNPH-UHFFFAOYSA-N
XLogP20.24
TPSA140.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001344.77
LogP ≤ 520.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-4H-1,4-benzoxazin-3-one;tert-butyl 6-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4H-1,4-benzoxazin-3-one;tert-butyl 6-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 6-tert-butyl-4H-1,4-benzoxazin-3-one;tert-butyl 6-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline (CID 158824107) is 6-tert-butyl-4H-1,4-benzoxazin-3-one;tert-butyl 6-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 6-tert-butyl-4H-1,4-benzoxazin-3-one;tert-butyl 6-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 6-tert-butyl-4H-1,4-benzoxazin-3-one;tert-butyl 6-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline is CC(C)(C)OC(=O)N1CCOc2ccc(C(C)(C)C)cc21.CC(C)(C)c1ccc2c(c1)NC(=O)CO2.CC(C)(C)c1ccc2c(c1)NCCC2.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC1(C)Cc2cc(C(C)(C)C)ccc2N1.
What is the InChIKey of 6-tert-butyl-4H-1,4-benzoxazin-3-one;tert-butyl 6-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline?
The InChIKey is IWFVZPCCJZQNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3.C14H21N.C13H19N.C12H12F4O2.C12H15NO2.C12H17NO/c1-16(2,3)12-7-8-14-13(11-12)18(9-10-20-14)15(19)21-17(4,5)6;1-13(2,3)11-6-7-12-10(8-11)9-14(4,5)15-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-10(2,3)7-4-5-8-9(6-7)18-12(15,16)11(13,14)17-8;1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11/h7-8,11H,9-10H2,1-6H3;6-8,15H,9H2,1-5H3;6-7,9,14H,4-5,8H2,1-3H3;4-6H,1-3H3;4-6H,7H2,1-3H3,(H,13,14);4-5,8,13H,6-7H2,1-3H3.
What are the key properties of 6-tert-butyl-4H-1,4-benzoxazin-3-one;tert-butyl 6-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline?
6-tert-butyl-4H-1,4-benzoxazin-3-one;tert-butyl 6-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline has a molecular weight of 1344.77 g/mol, XLogP of 20.24, 0 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4H-1,4-benzoxazin-3-one;tert-butyl 6-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 158824107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).