1-benzylazepan-4-one;9-benzyl-1,4-dioxa-9-azaspiro[4.6]undecane;9-benzyl-9-methyl-1,4-dioxa-9-azoniaspiro[4.6]undecane;4-methylbenzenesulfonate;1-(trideuteriomethyl)azepan-4-one;9-(trideuteriomethyl)-1,4-dioxa-9-azaspiro[4.6]undecane

C67H99N5O11S — CID 165039093

IUPAC1-benzylazepan-4-one;9-benzyl-1,4-dioxa-9-azaspiro[4.6]undecane;9-benzyl-9-methyl-1,4-dioxa-9-azoniaspiro[4.6]undecane;4-methylbenzenesulfonate;1-(trideuteriomethyl)azepan-4-one;9-(trideuteriomethyl)-1,4-dioxa-9-azaspiro[4.6]undecane
SMILESC[N+]1(Cc2ccccc2)CCCC2(CC1)OCCO2.Cc1ccc(S(=O)(=O)[O-])cc1.O=C1CCCN(Cc2ccccc2)CC1.[2H]C([2H])([2H])N1CCCC(=O)CC1.[2H]C([2H])([2H])N1CCCC2(CC1)OCCO2.c1ccc(CN2CCCC3(CC2)OCCO3)cc1
InChIInChI=1S/C16H24NO2.C15H21NO2.C13H17NO.C9H17NO2.C7H13NO.C7H8O3S/c1-17(14-15-6-3-2-4-7-15)10-5-8-16(9-11-17)18-12-13-19-16;1-2-5-14(6-3-1)13-16-9-4-7-15(8-10-16)17-11-12-18-15;15-13-7-4-9-14(10-8-13)11-12-5-2-1-3-6-12;1-10-5-2-3-9(4-6-10)11-7-8-12-9;1-8-5-2-3-7(9)4-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6-7H,5,8-14H2,1H3;1-3,5-6H,4,7-13H2;1-3,5-6H,4,7-11H2;2-8H2,1H3;2-6H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;;;;;/p-1/i;;;2*1D3;
InChIKeyGKHPMANVHSHDKE-LHPNGLLLSA-M
MW1188.66 g/mol
LogP9.63
Rot. Bonds9

About 1-benzylazepan-4-one;9-benzyl-1,4-dioxa-9-azaspiro[4.6]undecane;9-benzyl-9-methyl-1,4-dioxa-9-azoniaspiro[4.6]undecane;4-methylbenzenesulfonate;1-(trideuteriomethyl)azepan-4-one;9-(trideuteriomethyl)-1,4-dioxa-9-azaspiro[4.6]undecane

1-benzylazepan-4-one;9-benzyl-1,4-dioxa-9-azaspiro[4.6]undecane;9-benzyl-9-methyl-1,4-dioxa-9-azoniaspiro[4.6]undecane;4-methylbenzenesulfonate;1-(trideuteriomethyl)azepan-4-one;9-(trideuteriomethyl)-1,4-dioxa-9-azaspiro[4.6]undecane (PubChem CID 165039093) has the molecular formula C67H99N5O11S and a molecular weight of 1188.66 g/mol. Its IUPAC name is 1-benzylazepan-4-one;9-benzyl-1,4-dioxa-9-azaspiro[4.6]undecane;9-benzyl-9-methyl-1,4-dioxa-9-azoniaspiro[4.6]undecane;4-methylbenzenesulfonate;1-(trideuteriomethyl)azepan-4-one;9-(trideuteriomethyl)-1,4-dioxa-9-azaspiro[4.6]undecane.

Molecular Properties

Compound Name1-benzylazepan-4-one;9-benzyl-1,4-dioxa-9-azaspiro[4.6]undecane;9-benzyl-9-methyl-1,4-dioxa-9-azoniaspiro[4.6]undecane;4-methylbenzenesulfonate;1-(trideuteriomethyl)azepan-4-one;9-(trideuteriomethyl)-1,4-dioxa-9-azaspiro[4.6]undecane
PubChem CID165039093
Molecular FormulaC67H99N5O11S
Molecular Weight1188.66 g/mol
Exact Mass1187.74
IUPAC Name1-benzylazepan-4-one;9-benzyl-1,4-dioxa-9-azaspiro[4.6]undecane;9-benzyl-9-methyl-1,4-dioxa-9-azoniaspiro[4.6]undecane;4-methylbenzenesulfonate;1-(trideuteriomethyl)azepan-4-one;9-(trideuteriomethyl)-1,4-dioxa-9-azaspiro[4.6]undecane
SMILESC[N+]1(Cc2ccccc2)CCCC2(CC1)OCCO2.Cc1ccc(S(=O)(=O)[O-])cc1.O=C1CCCN(Cc2ccccc2)CC1.[2H]C([2H])([2H])N1CCCC(=O)CC1.[2H]C([2H])([2H])N1CCCC2(CC1)OCCO2.c1ccc(CN2CCCC3(CC2)OCCO3)cc1
InChIInChI=1S/C16H24NO2.C15H21NO2.C13H17NO.C9H17NO2.C7H13NO.C7H8O3S/c1-17(14-15-6-3-2-4-7-15)10-5-8-16(9-11-17)18-12-13-19-16;1-2-5-14(6-3-1)13-16-9-4-7-15(8-10-16)17-11-12-18-15;15-13-7-4-9-14(10-8-13)11-12-5-2-1-3-6-12;1-10-5-2-3-9(4-6-10)11-7-8-12-9;1-8-5-2-3-7(9)4-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6-7H,5,8-14H2,1H3;1-3,5-6H,4,7-13H2;1-3,5-6H,4,7-11H2;2-8H2,1H3;2-6H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;;;;;/p-1/i;;;2*1D3;
InChIKeyGKHPMANVHSHDKE-LHPNGLLLSA-M
XLogP9.63
TPSA159.68 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.66
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-benzylazepan-4-one;9-benzyl-1,4-dioxa-9-azaspiro[4.6]undecane;9-benzyl-9-methyl-1,4-dioxa-9-azoniaspiro[4.6]undecane;4-methylbenzenesulfonate;1-(trideuteriomethyl)azepan-4-one;9-(trideuteriomethyl)-1,4-dioxa-9-azaspiro[4.6]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide
CID 158321845
1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;methane;iodide
CID 160748401
1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate
CID 78357856
1-benzylpiperidin-4-one;butane
CID 70571840
1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 127031827
(3S)-7-benzyl-1-oxa-7-azaspiro[2.5]octane
CID 92976100
9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde
CID 89024276
1-benzylpiperidin-3-one;hydrate
CID 144851326
(5S)-1-benzyl-9-methyl-1,9-diazaspiro[4.6]undecan-2-one
CID 97393950
1-benzyl-4-(4-oxopiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid
CID 66624957
9-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 131681147
(5S)-8-benzyl-13-ethyl-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-14-one
CID 129053848

Frequently Asked Questions

What is the IUPAC name of 1-benzylazepan-4-one;9-benzyl-1,4-dioxa-9-azaspiro[4.6]undecane;9-benzyl-9-methyl-1,4-dioxa-9-azoniaspiro[4.6]undecane;4-methylbenzenesulfonate;1-(trideuteriomethyl)azepan-4-one;9-(trideuteriomethyl)-1,4-dioxa-9-azaspiro[4.6]undecane?
The IUPAC name of 1-benzylazepan-4-one;9-benzyl-1,4-dioxa-9-azaspiro[4.6]undecane;9-benzyl-9-methyl-1,4-dioxa-9-azoniaspiro[4.6]undecane;4-methylbenzenesulfonate;1-(trideuteriomethyl)azepan-4-one;9-(trideuteriomethyl)-1,4-dioxa-9-azaspiro[4.6]undecane (CID 165039093) is 1-benzylazepan-4-one;9-benzyl-1,4-dioxa-9-azaspiro[4.6]undecane;9-benzyl-9-methyl-1,4-dioxa-9-azoniaspiro[4.6]undecane;4-methylbenzenesulfonate;1-(trideuteriomethyl)azepan-4-one;9-(trideuteriomethyl)-1,4-dioxa-9-azaspiro[4.6]undecane.
What is the SMILES notation for 1-benzylazepan-4-one;9-benzyl-1,4-dioxa-9-azaspiro[4.6]undecane;9-benzyl-9-methyl-1,4-dioxa-9-azoniaspiro[4.6]undecane;4-methylbenzenesulfonate;1-(trideuteriomethyl)azepan-4-one;9-(trideuteriomethyl)-1,4-dioxa-9-azaspiro[4.6]undecane?
The canonical SMILES for 1-benzylazepan-4-one;9-benzyl-1,4-dioxa-9-azaspiro[4.6]undecane;9-benzyl-9-methyl-1,4-dioxa-9-azoniaspiro[4.6]undecane;4-methylbenzenesulfonate;1-(trideuteriomethyl)azepan-4-one;9-(trideuteriomethyl)-1,4-dioxa-9-azaspiro[4.6]undecane is C[N+]1(Cc2ccccc2)CCCC2(CC1)OCCO2.Cc1ccc(S(=O)(=O)[O-])cc1.O=C1CCCN(Cc2ccccc2)CC1.[2H]C([2H])([2H])N1CCCC(=O)CC1.[2H]C([2H])([2H])N1CCCC2(CC1)OCCO2.c1ccc(CN2CCCC3(CC2)OCCO3)cc1.
What is the InChIKey of 1-benzylazepan-4-one;9-benzyl-1,4-dioxa-9-azaspiro[4.6]undecane;9-benzyl-9-methyl-1,4-dioxa-9-azoniaspiro[4.6]undecane;4-methylbenzenesulfonate;1-(trideuteriomethyl)azepan-4-one;9-(trideuteriomethyl)-1,4-dioxa-9-azaspiro[4.6]undecane?
The InChIKey is GKHPMANVHSHDKE-LHPNGLLLSA-M. The full InChI is InChI=1S/C16H24NO2.C15H21NO2.C13H17NO.C9H17NO2.C7H13NO.C7H8O3S/c1-17(14-15-6-3-2-4-7-15)10-5-8-16(9-11-17)18-12-13-19-16;1-2-5-14(6-3-1)13-16-9-4-7-15(8-10-16)17-11-12-18-15;15-13-7-4-9-14(10-8-13)11-12-5-2-1-3-6-12;1-10-5-2-3-9(4-6-10)11-7-8-12-9;1-8-5-2-3-7(9)4-6-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6-7H,5,8-14H2,1H3;1-3,5-6H,4,7-13H2;1-3,5-6H,4,7-11H2;2-8H2,1H3;2-6H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;;;;;/p-1/i;;;2*1D3;.
What are the key properties of 1-benzylazepan-4-one;9-benzyl-1,4-dioxa-9-azaspiro[4.6]undecane;9-benzyl-9-methyl-1,4-dioxa-9-azoniaspiro[4.6]undecane;4-methylbenzenesulfonate;1-(trideuteriomethyl)azepan-4-one;9-(trideuteriomethyl)-1,4-dioxa-9-azaspiro[4.6]undecane?
1-benzylazepan-4-one;9-benzyl-1,4-dioxa-9-azaspiro[4.6]undecane;9-benzyl-9-methyl-1,4-dioxa-9-azoniaspiro[4.6]undecane;4-methylbenzenesulfonate;1-(trideuteriomethyl)azepan-4-one;9-(trideuteriomethyl)-1,4-dioxa-9-azaspiro[4.6]undecane has a molecular weight of 1188.66 g/mol, XLogP of 9.63, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylazepan-4-one;9-benzyl-1,4-dioxa-9-azaspiro[4.6]undecane;9-benzyl-9-methyl-1,4-dioxa-9-azoniaspiro[4.6]undecane;4-methylbenzenesulfonate;1-(trideuteriomethyl)azepan-4-one;9-(trideuteriomethyl)-1,4-dioxa-9-azaspiro[4.6]undecane is sourced from PubChem (CID 165039093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).