tris(1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one);1-(cyclohexylmethyl)-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-3-(methylamino)azepan-2-one);3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;bis(3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one);3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one

C186H344N28O24S3 — CID 159522728

IUPACtris(1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one);1-(cyclohexylmethyl)-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-3-(methylamino)azepan-2-one);3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;bis(3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one);3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one
SMILESCNC1CCCCN(CC2CCCC2)C1=O.CNC1CCCCN(CC2CCCCC2)C1=O.CNC1CCCCN(CC2CCCCCC2)C1=O.CNC1CCCCN(CC2CCCCCC2)C1=O.CNC1CCCCN(CC2CCCCCC2)C1=O.CNC1CCCCN(CC2CCCCCO2)C1=O.CNC1CCCCN(CC2CCCCCO2)C1=O.CNC1CCCCN(CC2CCCCCS2)C1=O.CNC1CCCCN(CC2CCCCO2)C1=O.CNC1CCCCN(CC2CCCCS2(=O)=O)C1=O.CNC1CCCCN(CC2CCCCS2(=O)=O)C1=O.CNC1CCCCN(CC2CCCO2)C1=O.CNC1CCCCN(CC2CCO2)C1=O.CNC1CCCCN(CC2CO2)C1=O
InChIInChI=1S/3C15H28N2O.2C14H26N2O2.C14H26N2OS.C14H26N2O.2C13H24N2O3S.C13H24N2O2.C13H24N2O.C12H22N2O2.C11H20N2O2.C10H18N2O2/c3*1-16-14-10-6-7-11-17(15(14)18)12-13-8-4-2-3-5-9-13;3*1-15-13-8-4-5-9-16(14(13)17)11-12-7-3-2-6-10-18-12;1-15-13-9-5-6-10-16(14(13)17)11-12-7-3-2-4-8-12;2*1-14-12-7-2-4-8-15(13(12)16)10-11-6-3-5-9-19(11,17)18;1-14-12-7-2-4-8-15(13(12)16)10-11-6-3-5-9-17-11;1-14-12-8-4-5-9-15(13(12)16)10-11-6-2-3-7-11;1-13-11-6-2-3-7-14(12(11)15)9-10-5-4-8-16-10;1-12-10-4-2-3-6-13(11(10)14)8-9-5-7-15-9;1-11-9-4-2-3-5-12(10(9)13)6-8-7-14-8/h3*13-14,16H,2-12H2,1H3;3*12-13,15H,2-11H2,1H3;12-13,15H,2-11H2,1H3;2*11-12,14H,2-10H2,1H3;11-12,14H,2-10H2,1H3;11-12,14H,2-10H2,1H3;10-11,13H,2-9H2,1H3;9-10,12H,2-8H2,1H3;8-9,11H,2-7H2,1H3
InChIKeyMBZXVMCRPWUMBT-UHFFFAOYSA-N
MW3453.17 g/mol
LogP20.36
Rot. Bonds42

About tris(1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one);1-(cyclohexylmethyl)-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-3-(methylamino)azepan-2-one);3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;bis(3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one);3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one

tris(1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one);1-(cyclohexylmethyl)-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-3-(methylamino)azepan-2-one);3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;bis(3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one);3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one (PubChem CID 159522728) has the molecular formula C186H344N28O24S3 and a molecular weight of 3453.17 g/mol. Its IUPAC name is tris(1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one);1-(cyclohexylmethyl)-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-3-(methylamino)azepan-2-one);3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;bis(3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one);3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Nametris(1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one);1-(cyclohexylmethyl)-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-3-(methylamino)azepan-2-one);3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;bis(3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one);3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one
PubChem CID159522728
Molecular FormulaC186H344N28O24S3
Molecular Weight3453.17 g/mol
Exact Mass3450.57
IUPAC Nametris(1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one);1-(cyclohexylmethyl)-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-3-(methylamino)azepan-2-one);3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;bis(3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one);3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one
SMILESCNC1CCCCN(CC2CCCC2)C1=O.CNC1CCCCN(CC2CCCCC2)C1=O.CNC1CCCCN(CC2CCCCCC2)C1=O.CNC1CCCCN(CC2CCCCCC2)C1=O.CNC1CCCCN(CC2CCCCCC2)C1=O.CNC1CCCCN(CC2CCCCCO2)C1=O.CNC1CCCCN(CC2CCCCCO2)C1=O.CNC1CCCCN(CC2CCCCCS2)C1=O.CNC1CCCCN(CC2CCCCO2)C1=O.CNC1CCCCN(CC2CCCCS2(=O)=O)C1=O.CNC1CCCCN(CC2CCCCS2(=O)=O)C1=O.CNC1CCCCN(CC2CCCO2)C1=O.CNC1CCCCN(CC2CCO2)C1=O.CNC1CCCCN(CC2CO2)C1=O
InChIInChI=1S/3C15H28N2O.2C14H26N2O2.C14H26N2OS.C14H26N2O.2C13H24N2O3S.C13H24N2O2.C13H24N2O.C12H22N2O2.C11H20N2O2.C10H18N2O2/c3*1-16-14-10-6-7-11-17(15(14)18)12-13-8-4-2-3-5-9-13;3*1-15-13-8-4-5-9-16(14(13)17)11-12-7-3-2-6-10-18-12;1-15-13-9-5-6-10-16(14(13)17)11-12-7-3-2-4-8-12;2*1-14-12-7-2-4-8-15(13(12)16)10-11-6-3-5-9-19(11,17)18;1-14-12-7-2-4-8-15(13(12)16)10-11-6-3-5-9-17-11;1-14-12-8-4-5-9-15(13(12)16)10-11-6-2-3-7-11;1-13-11-6-2-3-7-14(12(11)15)9-10-5-4-8-16-10;1-12-10-4-2-3-6-13(11(10)14)8-9-5-7-15-9;1-11-9-4-2-3-5-12(10(9)13)6-8-7-14-8/h3*13-14,16H,2-12H2,1H3;3*12-13,15H,2-11H2,1H3;12-13,15H,2-11H2,1H3;2*11-12,14H,2-10H2,1H3;11-12,14H,2-10H2,1H3;11-12,14H,2-10H2,1H3;10-11,13H,2-9H2,1H3;9-10,12H,2-8H2,1H3;8-9,11H,2-7H2,1H3
InChIKeyMBZXVMCRPWUMBT-UHFFFAOYSA-N
XLogP20.36
TPSA579.72 Ų
H-Bond Donors14
H-Bond Acceptors39
Rotatable Bonds42
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003453.17
LogP ≤ 520.36
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tris(1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one);1-(cyclohexylmethyl)-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-3-(methylamino)azepan-2-one);3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;bis(3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one);3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one);1-(cyclohexylmethyl)-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-3-(methylamino)azepan-2-one);3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;bis(3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one);3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one?
The IUPAC name of tris(1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one);1-(cyclohexylmethyl)-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-3-(methylamino)azepan-2-one);3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;bis(3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one);3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one (CID 159522728) is tris(1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one);1-(cyclohexylmethyl)-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-3-(methylamino)azepan-2-one);3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;bis(3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one);3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one.
What is the SMILES notation for tris(1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one);1-(cyclohexylmethyl)-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-3-(methylamino)azepan-2-one);3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;bis(3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one);3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one?
The canonical SMILES for tris(1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one);1-(cyclohexylmethyl)-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-3-(methylamino)azepan-2-one);3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;bis(3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one);3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one is CNC1CCCCN(CC2CCCC2)C1=O.CNC1CCCCN(CC2CCCCC2)C1=O.CNC1CCCCN(CC2CCCCCC2)C1=O.CNC1CCCCN(CC2CCCCCC2)C1=O.CNC1CCCCN(CC2CCCCCC2)C1=O.CNC1CCCCN(CC2CCCCCO2)C1=O.CNC1CCCCN(CC2CCCCCO2)C1=O.CNC1CCCCN(CC2CCCCCS2)C1=O.CNC1CCCCN(CC2CCCCO2)C1=O.CNC1CCCCN(CC2CCCCS2(=O)=O)C1=O.CNC1CCCCN(CC2CCCCS2(=O)=O)C1=O.CNC1CCCCN(CC2CCCO2)C1=O.CNC1CCCCN(CC2CCO2)C1=O.CNC1CCCCN(CC2CO2)C1=O.
What is the InChIKey of tris(1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one);1-(cyclohexylmethyl)-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-3-(methylamino)azepan-2-one);3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;bis(3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one);3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one?
The InChIKey is MBZXVMCRPWUMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H28N2O.2C14H26N2O2.C14H26N2OS.C14H26N2O.2C13H24N2O3S.C13H24N2O2.C13H24N2O.C12H22N2O2.C11H20N2O2.C10H18N2O2/c3*1-16-14-10-6-7-11-17(15(14)18)12-13-8-4-2-3-5-9-13;3*1-15-13-8-4-5-9-16(14(13)17)11-12-7-3-2-6-10-18-12;1-15-13-9-5-6-10-16(14(13)17)11-12-7-3-2-4-8-12;2*1-14-12-7-2-4-8-15(13(12)16)10-11-6-3-5-9-19(11,17)18;1-14-12-7-2-4-8-15(13(12)16)10-11-6-3-5-9-17-11;1-14-12-8-4-5-9-15(13(12)16)10-11-6-2-3-7-11;1-13-11-6-2-3-7-14(12(11)15)9-10-5-4-8-16-10;1-12-10-4-2-3-6-13(11(10)14)8-9-5-7-15-9;1-11-9-4-2-3-5-12(10(9)13)6-8-7-14-8/h3*13-14,16H,2-12H2,1H3;3*12-13,15H,2-11H2,1H3;12-13,15H,2-11H2,1H3;2*11-12,14H,2-10H2,1H3;11-12,14H,2-10H2,1H3;11-12,14H,2-10H2,1H3;10-11,13H,2-9H2,1H3;9-10,12H,2-8H2,1H3;8-9,11H,2-7H2,1H3.
What are the key properties of tris(1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one);1-(cyclohexylmethyl)-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-3-(methylamino)azepan-2-one);3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;bis(3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one);3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one?
tris(1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one);1-(cyclohexylmethyl)-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-3-(methylamino)azepan-2-one);3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;bis(3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one);3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one has a molecular weight of 3453.17 g/mol, XLogP of 20.36, 42 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one);1-(cyclohexylmethyl)-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-3-(methylamino)azepan-2-one;bis(1-[(1,1-dioxothian-2-yl)methyl]-3-(methylamino)azepan-2-one);3-(methylamino)-1-(oxan-2-ylmethyl)azepan-2-one;bis(3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one);3-(methylamino)-1-(oxetan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxiran-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(oxolan-2-ylmethyl)azepan-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 159522728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).