1,3-benzodioxole;3,3-difluoro-1-(3-methoxypropyl)-7-methyl-4H-quinolin-2-one;2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;ethane;2-ethyl-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one;bis(4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one);1-(3-methoxypropyl)-7-methyl-3,4-dihydroquinolin-2-one;4-(3-methoxypropyl)-2,2,6-trimethyl-1,4-benzoxazin-3-one;1-(3-methoxypropyl)-3,3,7-trimethyl-4H-quinolin-2-one

C150H193F4N9O26 — CID 158431145

IUPAC1,3-benzodioxole;3,3-difluoro-1-(3-methoxypropyl)-7-methyl-4H-quinolin-2-one;2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;ethane;2-ethyl-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one;bis(4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one);1-(3-methoxypropyl)-7-methyl-3,4-dihydroquinolin-2-one;4-(3-methoxypropyl)-2,2,6-trimethyl-1,4-benzoxazin-3-one;1-(3-methoxypropyl)-3,3,7-trimethyl-4H-quinolin-2-one
SMILESCC.CCC1(C)Oc2ccc(C)cc2N(CCCOC)C1=O.COCCCN1C(=O)C(C)(C)Cc2ccc(C)cc21.COCCCN1C(=O)C(C)(C)Oc2ccc(C)cc21.COCCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(C)cc21.COCCCN1C(=O)C(C)(c2ccccc2)Oc2ccc(C)cc21.COCCCN1C(=O)C(F)(F)Cc2ccc(C)cc21.COCCCN1C(=O)CCc2ccc(C)cc21.COCCCN1C(=O)COc2ccc(C)cc21.COCCCN1C(=O)COc2ccc(C)cc21.c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21F2NO3.C20H23NO3.C16H23NO3.C16H23NO2.C15H21NO3.C14H17F2NO2.C14H19NO2.2C13H17NO3.C7H6O2.C2H6/c1-13-5-6-18-17(9-13)23(7-4-8-25-3)19(24)20(2,26-18)14-10-15(21)12-16(22)11-14;1-15-10-11-18-17(14-15)21(12-7-13-23-3)19(22)20(2,24-18)16-8-5-4-6-9-16;1-5-16(3)15(18)17(9-6-10-19-4)13-11-12(2)7-8-14(13)20-16;1-12-6-7-13-11-16(2,3)15(18)17(14(13)10-12)8-5-9-19-4;1-11-6-7-13-12(10-11)16(8-5-9-18-4)14(17)15(2,3)19-13;1-10-4-5-11-9-14(15,16)13(18)17(12(11)8-10)6-3-7-19-2;1-11-4-5-12-6-7-14(16)15(13(12)10-11)8-3-9-17-2;2*1-10-4-5-12-11(8-10)14(6-3-7-16-2)13(15)9-17-12;1-2-4-7-6(3-1)8-5-9-7;1-2/h5-6,9-12H,4,7-8H2,1-3H3;4-6,8-11,14H,7,12-13H2,1-3H3;7-8,11H,5-6,9-10H2,1-4H3;6-7,10H,5,8-9,11H2,1-4H3;6-7,10H,5,8-9H2,1-4H3;4-5,8H,3,6-7,9H2,1-2H3;4-5,10H,3,6-9H2,1-2H3;2*4-5,8H,3,6-7,9H2,1-2H3;1-4H,5H2;1-2H3
InChIKeyHBRCLGLSFXIHIG-UHFFFAOYSA-N
MW2614.22 g/mol
LogP26.85
Rot. Bonds39

About 1,3-benzodioxole;3,3-difluoro-1-(3-methoxypropyl)-7-methyl-4H-quinolin-2-one;2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;ethane;2-ethyl-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one;bis(4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one);1-(3-methoxypropyl)-7-methyl-3,4-dihydroquinolin-2-one;4-(3-methoxypropyl)-2,2,6-trimethyl-1,4-benzoxazin-3-one;1-(3-methoxypropyl)-3,3,7-trimethyl-4H-quinolin-2-one

1,3-benzodioxole;3,3-difluoro-1-(3-methoxypropyl)-7-methyl-4H-quinolin-2-one;2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;ethane;2-ethyl-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one;bis(4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one);1-(3-methoxypropyl)-7-methyl-3,4-dihydroquinolin-2-one;4-(3-methoxypropyl)-2,2,6-trimethyl-1,4-benzoxazin-3-one;1-(3-methoxypropyl)-3,3,7-trimethyl-4H-quinolin-2-one (PubChem CID 158431145) has the molecular formula C150H193F4N9O26 and a molecular weight of 2614.22 g/mol. Its IUPAC name is 1,3-benzodioxole;3,3-difluoro-1-(3-methoxypropyl)-7-methyl-4H-quinolin-2-one;2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;ethane;2-ethyl-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one;bis(4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one);1-(3-methoxypropyl)-7-methyl-3,4-dihydroquinolin-2-one;4-(3-methoxypropyl)-2,2,6-trimethyl-1,4-benzoxazin-3-one;1-(3-methoxypropyl)-3,3,7-trimethyl-4H-quinolin-2-one.

Molecular Properties

Compound Name1,3-benzodioxole;3,3-difluoro-1-(3-methoxypropyl)-7-methyl-4H-quinolin-2-one;2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;ethane;2-ethyl-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one;bis(4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one);1-(3-methoxypropyl)-7-methyl-3,4-dihydroquinolin-2-one;4-(3-methoxypropyl)-2,2,6-trimethyl-1,4-benzoxazin-3-one;1-(3-methoxypropyl)-3,3,7-trimethyl-4H-quinolin-2-one
PubChem CID158431145
Molecular FormulaC150H193F4N9O26
Molecular Weight2614.22 g/mol
Exact Mass2612.40
IUPAC Name1,3-benzodioxole;3,3-difluoro-1-(3-methoxypropyl)-7-methyl-4H-quinolin-2-one;2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;ethane;2-ethyl-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one;bis(4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one);1-(3-methoxypropyl)-7-methyl-3,4-dihydroquinolin-2-one;4-(3-methoxypropyl)-2,2,6-trimethyl-1,4-benzoxazin-3-one;1-(3-methoxypropyl)-3,3,7-trimethyl-4H-quinolin-2-one
SMILESCC.CCC1(C)Oc2ccc(C)cc2N(CCCOC)C1=O.COCCCN1C(=O)C(C)(C)Cc2ccc(C)cc21.COCCCN1C(=O)C(C)(C)Oc2ccc(C)cc21.COCCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(C)cc21.COCCCN1C(=O)C(C)(c2ccccc2)Oc2ccc(C)cc21.COCCCN1C(=O)C(F)(F)Cc2ccc(C)cc21.COCCCN1C(=O)CCc2ccc(C)cc21.COCCCN1C(=O)COc2ccc(C)cc21.COCCCN1C(=O)COc2ccc(C)cc21.c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21F2NO3.C20H23NO3.C16H23NO3.C16H23NO2.C15H21NO3.C14H17F2NO2.C14H19NO2.2C13H17NO3.C7H6O2.C2H6/c1-13-5-6-18-17(9-13)23(7-4-8-25-3)19(24)20(2,26-18)14-10-15(21)12-16(22)11-14;1-15-10-11-18-17(14-15)21(12-7-13-23-3)19(22)20(2,24-18)16-8-5-4-6-9-16;1-5-16(3)15(18)17(9-6-10-19-4)13-11-12(2)7-8-14(13)20-16;1-12-6-7-13-11-16(2,3)15(18)17(14(13)10-12)8-5-9-19-4;1-11-6-7-13-12(10-11)16(8-5-9-18-4)14(17)15(2,3)19-13;1-10-4-5-11-9-14(15,16)13(18)17(12(11)8-10)6-3-7-19-2;1-11-4-5-12-6-7-14(16)15(13(12)10-11)8-3-9-17-2;2*1-10-4-5-12-11(8-10)14(6-3-7-16-2)13(15)9-17-12;1-2-4-7-6(3-1)8-5-9-7;1-2/h5-6,9-12H,4,7-8H2,1-3H3;4-6,8-11,14H,7,12-13H2,1-3H3;7-8,11H,5-6,9-10H2,1-4H3;6-7,10H,5,8-9,11H2,1-4H3;6-7,10H,5,8-9H2,1-4H3;4-5,8H,3,6-7,9H2,1-2H3;4-5,10H,3,6-9H2,1-2H3;2*4-5,8H,3,6-7,9H2,1-2H3;1-4H,5H2;1-2H3
InChIKeyHBRCLGLSFXIHIG-UHFFFAOYSA-N
XLogP26.85
TPSA339.70 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds39
Heavy Atoms189
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002614.22
LogP ≤ 526.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 1,3-benzodioxole;3,3-difluoro-1-(3-methoxypropyl)-7-methyl-4H-quinolin-2-one;2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;ethane;2-ethyl-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one;bis(4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one);1-(3-methoxypropyl)-7-methyl-3,4-dihydroquinolin-2-one;4-(3-methoxypropyl)-2,2,6-trimethyl-1,4-benzoxazin-3-one;1-(3-methoxypropyl)-3,3,7-trimethyl-4H-quinolin-2-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole;3,3-difluoro-1-(3-methoxypropyl)-7-methyl-4H-quinolin-2-one;2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;ethane;2-ethyl-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one;bis(4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one);1-(3-methoxypropyl)-7-methyl-3,4-dihydroquinolin-2-one;4-(3-methoxypropyl)-2,2,6-trimethyl-1,4-benzoxazin-3-one;1-(3-methoxypropyl)-3,3,7-trimethyl-4H-quinolin-2-one?
The IUPAC name of 1,3-benzodioxole;3,3-difluoro-1-(3-methoxypropyl)-7-methyl-4H-quinolin-2-one;2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;ethane;2-ethyl-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one;bis(4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one);1-(3-methoxypropyl)-7-methyl-3,4-dihydroquinolin-2-one;4-(3-methoxypropyl)-2,2,6-trimethyl-1,4-benzoxazin-3-one;1-(3-methoxypropyl)-3,3,7-trimethyl-4H-quinolin-2-one (CID 158431145) is 1,3-benzodioxole;3,3-difluoro-1-(3-methoxypropyl)-7-methyl-4H-quinolin-2-one;2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;ethane;2-ethyl-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one;bis(4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one);1-(3-methoxypropyl)-7-methyl-3,4-dihydroquinolin-2-one;4-(3-methoxypropyl)-2,2,6-trimethyl-1,4-benzoxazin-3-one;1-(3-methoxypropyl)-3,3,7-trimethyl-4H-quinolin-2-one.
What is the SMILES notation for 1,3-benzodioxole;3,3-difluoro-1-(3-methoxypropyl)-7-methyl-4H-quinolin-2-one;2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;ethane;2-ethyl-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one;bis(4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one);1-(3-methoxypropyl)-7-methyl-3,4-dihydroquinolin-2-one;4-(3-methoxypropyl)-2,2,6-trimethyl-1,4-benzoxazin-3-one;1-(3-methoxypropyl)-3,3,7-trimethyl-4H-quinolin-2-one?
The canonical SMILES for 1,3-benzodioxole;3,3-difluoro-1-(3-methoxypropyl)-7-methyl-4H-quinolin-2-one;2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;ethane;2-ethyl-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one;bis(4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one);1-(3-methoxypropyl)-7-methyl-3,4-dihydroquinolin-2-one;4-(3-methoxypropyl)-2,2,6-trimethyl-1,4-benzoxazin-3-one;1-(3-methoxypropyl)-3,3,7-trimethyl-4H-quinolin-2-one is CC.CCC1(C)Oc2ccc(C)cc2N(CCCOC)C1=O.COCCCN1C(=O)C(C)(C)Cc2ccc(C)cc21.COCCCN1C(=O)C(C)(C)Oc2ccc(C)cc21.COCCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(C)cc21.COCCCN1C(=O)C(C)(c2ccccc2)Oc2ccc(C)cc21.COCCCN1C(=O)C(F)(F)Cc2ccc(C)cc21.COCCCN1C(=O)CCc2ccc(C)cc21.COCCCN1C(=O)COc2ccc(C)cc21.COCCCN1C(=O)COc2ccc(C)cc21.c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole;3,3-difluoro-1-(3-methoxypropyl)-7-methyl-4H-quinolin-2-one;2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;ethane;2-ethyl-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one;bis(4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one);1-(3-methoxypropyl)-7-methyl-3,4-dihydroquinolin-2-one;4-(3-methoxypropyl)-2,2,6-trimethyl-1,4-benzoxazin-3-one;1-(3-methoxypropyl)-3,3,7-trimethyl-4H-quinolin-2-one?
The InChIKey is HBRCLGLSFXIHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3.C20H23NO3.C16H23NO3.C16H23NO2.C15H21NO3.C14H17F2NO2.C14H19NO2.2C13H17NO3.C7H6O2.C2H6/c1-13-5-6-18-17(9-13)23(7-4-8-25-3)19(24)20(2,26-18)14-10-15(21)12-16(22)11-14;1-15-10-11-18-17(14-15)21(12-7-13-23-3)19(22)20(2,24-18)16-8-5-4-6-9-16;1-5-16(3)15(18)17(9-6-10-19-4)13-11-12(2)7-8-14(13)20-16;1-12-6-7-13-11-16(2,3)15(18)17(14(13)10-12)8-5-9-19-4;1-11-6-7-13-12(10-11)16(8-5-9-18-4)14(17)15(2,3)19-13;1-10-4-5-11-9-14(15,16)13(18)17(12(11)8-10)6-3-7-19-2;1-11-4-5-12-6-7-14(16)15(13(12)10-11)8-3-9-17-2;2*1-10-4-5-12-11(8-10)14(6-3-7-16-2)13(15)9-17-12;1-2-4-7-6(3-1)8-5-9-7;1-2/h5-6,9-12H,4,7-8H2,1-3H3;4-6,8-11,14H,7,12-13H2,1-3H3;7-8,11H,5-6,9-10H2,1-4H3;6-7,10H,5,8-9,11H2,1-4H3;6-7,10H,5,8-9H2,1-4H3;4-5,8H,3,6-7,9H2,1-2H3;4-5,10H,3,6-9H2,1-2H3;2*4-5,8H,3,6-7,9H2,1-2H3;1-4H,5H2;1-2H3.
What are the key properties of 1,3-benzodioxole;3,3-difluoro-1-(3-methoxypropyl)-7-methyl-4H-quinolin-2-one;2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;ethane;2-ethyl-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one;bis(4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one);1-(3-methoxypropyl)-7-methyl-3,4-dihydroquinolin-2-one;4-(3-methoxypropyl)-2,2,6-trimethyl-1,4-benzoxazin-3-one;1-(3-methoxypropyl)-3,3,7-trimethyl-4H-quinolin-2-one?
1,3-benzodioxole;3,3-difluoro-1-(3-methoxypropyl)-7-methyl-4H-quinolin-2-one;2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;ethane;2-ethyl-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one;bis(4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one);1-(3-methoxypropyl)-7-methyl-3,4-dihydroquinolin-2-one;4-(3-methoxypropyl)-2,2,6-trimethyl-1,4-benzoxazin-3-one;1-(3-methoxypropyl)-3,3,7-trimethyl-4H-quinolin-2-one has a molecular weight of 2614.22 g/mol, XLogP of 26.85, 39 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole;3,3-difluoro-1-(3-methoxypropyl)-7-methyl-4H-quinolin-2-one;2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;ethane;2-ethyl-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one;4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one;bis(4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one);1-(3-methoxypropyl)-7-methyl-3,4-dihydroquinolin-2-one;4-(3-methoxypropyl)-2,2,6-trimethyl-1,4-benzoxazin-3-one;1-(3-methoxypropyl)-3,3,7-trimethyl-4H-quinolin-2-one is sourced from PubChem (CID 158431145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).