1-(1H-imidazol-2-ylmethyl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-5-ylmethyl)azepan-2-one

C102H127N19O9S2 — CID 157162473

IUPAC1-(1H-imidazol-2-ylmethyl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-5-ylmethyl)azepan-2-one
SMILESCNC1CCCC(c2ccccc2)N(Cc2ccno2)C1=O.CNC1CCCC(c2ccccc2)N(Cc2cnco2)C1=O.CNC1CCCC(c2ccccc2)N(Cc2cncs2)C1=O.CNC1CCCC(c2ccccc2)N(Cc2ncc[nH]2)C1=O.CNC1CCCC(c2ccccc2)N(Cc2ncco2)C1=O.CNC1CCCC(c2ccccc2)N(Cc2nccs2)C1=O
InChIInChI=1S/C17H22N4O.3C17H21N3O2.2C17H21N3OS/c1-18-14-8-5-9-15(13-6-3-2-4-7-13)21(17(14)22)12-16-19-10-11-20-16;1-18-15-8-5-9-16(13-6-3-2-4-7-13)20(17(15)21)11-14-10-19-12-22-14;1-18-15-8-5-9-16(13-6-3-2-4-7-13)20(17(15)21)12-14-10-11-19-22-14;1-18-14-8-5-9-15(13-6-3-2-4-7-13)20(17(14)21)12-16-19-10-11-22-16;1-18-15-8-5-9-16(13-6-3-2-4-7-13)20(17(15)21)11-14-10-19-12-22-14;1-18-14-8-5-9-15(13-6-3-2-4-7-13)20(17(14)21)12-16-19-10-11-22-16/h2-4,6-7,10-11,14-15,18H,5,8-9,12H2,1H3,(H,19,20);2-4,6-7,10,12,15-16,18H,5,8-9,11H2,1H3;2-4,6-7,10-11,15-16,18H,5,8-9,12H2,1H3;2-4,6-7,10-11,14-15,18H,5,8-9,12H2,1H3;2-4,6-7,10,12,15-16,18H,5,8-9,11H2,1H3;2-4,6-7,10-11,14-15,18H,5,8-9,12H2,1H3
InChIKeyAMNNBDKNBDWJJC-UHFFFAOYSA-N
MW1827.40 g/mol
LogP15.77
Rot. Bonds24

About 1-(1H-imidazol-2-ylmethyl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-5-ylmethyl)azepan-2-one

1-(1H-imidazol-2-ylmethyl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-5-ylmethyl)azepan-2-one (PubChem CID 157162473) has the molecular formula C102H127N19O9S2 and a molecular weight of 1827.40 g/mol. Its IUPAC name is 1-(1H-imidazol-2-ylmethyl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-5-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name1-(1H-imidazol-2-ylmethyl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-5-ylmethyl)azepan-2-one
PubChem CID157162473
Molecular FormulaC102H127N19O9S2
Molecular Weight1827.40 g/mol
Exact Mass1825.95
IUPAC Name1-(1H-imidazol-2-ylmethyl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-5-ylmethyl)azepan-2-one
SMILESCNC1CCCC(c2ccccc2)N(Cc2ccno2)C1=O.CNC1CCCC(c2ccccc2)N(Cc2cnco2)C1=O.CNC1CCCC(c2ccccc2)N(Cc2cncs2)C1=O.CNC1CCCC(c2ccccc2)N(Cc2ncc[nH]2)C1=O.CNC1CCCC(c2ccccc2)N(Cc2ncco2)C1=O.CNC1CCCC(c2ccccc2)N(Cc2nccs2)C1=O
InChIInChI=1S/C17H22N4O.3C17H21N3O2.2C17H21N3OS/c1-18-14-8-5-9-15(13-6-3-2-4-7-13)21(17(14)22)12-16-19-10-11-20-16;1-18-15-8-5-9-16(13-6-3-2-4-7-13)20(17(15)21)11-14-10-19-12-22-14;1-18-15-8-5-9-16(13-6-3-2-4-7-13)20(17(15)21)12-14-10-11-19-22-14;1-18-14-8-5-9-15(13-6-3-2-4-7-13)20(17(14)21)12-16-19-10-11-22-16;1-18-15-8-5-9-16(13-6-3-2-4-7-13)20(17(15)21)11-14-10-19-12-22-14;1-18-14-8-5-9-15(13-6-3-2-4-7-13)20(17(14)21)12-16-19-10-11-22-16/h2-4,6-7,10-11,14-15,18H,5,8-9,12H2,1H3,(H,19,20);2-4,6-7,10,12,15-16,18H,5,8-9,11H2,1H3;2-4,6-7,10-11,15-16,18H,5,8-9,12H2,1H3;2-4,6-7,10-11,14-15,18H,5,8-9,12H2,1H3;2-4,6-7,10,12,15-16,18H,5,8-9,11H2,1H3;2-4,6-7,10-11,14-15,18H,5,8-9,12H2,1H3
InChIKeyAMNNBDKNBDWJJC-UHFFFAOYSA-N
XLogP15.77
TPSA326.59 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms132
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001827.40
LogP ≤ 515.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze 1-(1H-imidazol-2-ylmethyl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-5-ylmethyl)azepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-ylmethyl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-5-ylmethyl)azepan-2-one?
The IUPAC name of 1-(1H-imidazol-2-ylmethyl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-5-ylmethyl)azepan-2-one (CID 157162473) is 1-(1H-imidazol-2-ylmethyl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-5-ylmethyl)azepan-2-one.
What is the SMILES notation for 1-(1H-imidazol-2-ylmethyl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-5-ylmethyl)azepan-2-one?
The canonical SMILES for 1-(1H-imidazol-2-ylmethyl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-5-ylmethyl)azepan-2-one is CNC1CCCC(c2ccccc2)N(Cc2ccno2)C1=O.CNC1CCCC(c2ccccc2)N(Cc2cnco2)C1=O.CNC1CCCC(c2ccccc2)N(Cc2cncs2)C1=O.CNC1CCCC(c2ccccc2)N(Cc2ncc[nH]2)C1=O.CNC1CCCC(c2ccccc2)N(Cc2ncco2)C1=O.CNC1CCCC(c2ccccc2)N(Cc2nccs2)C1=O.
What is the InChIKey of 1-(1H-imidazol-2-ylmethyl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-5-ylmethyl)azepan-2-one?
The InChIKey is AMNNBDKNBDWJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.3C17H21N3O2.2C17H21N3OS/c1-18-14-8-5-9-15(13-6-3-2-4-7-13)21(17(14)22)12-16-19-10-11-20-16;1-18-15-8-5-9-16(13-6-3-2-4-7-13)20(17(15)21)11-14-10-19-12-22-14;1-18-15-8-5-9-16(13-6-3-2-4-7-13)20(17(15)21)12-14-10-11-19-22-14;1-18-14-8-5-9-15(13-6-3-2-4-7-13)20(17(14)21)12-16-19-10-11-22-16;1-18-15-8-5-9-16(13-6-3-2-4-7-13)20(17(15)21)11-14-10-19-12-22-14;1-18-14-8-5-9-15(13-6-3-2-4-7-13)20(17(14)21)12-16-19-10-11-22-16/h2-4,6-7,10-11,14-15,18H,5,8-9,12H2,1H3,(H,19,20);2-4,6-7,10,12,15-16,18H,5,8-9,11H2,1H3;2-4,6-7,10-11,15-16,18H,5,8-9,12H2,1H3;2-4,6-7,10-11,14-15,18H,5,8-9,12H2,1H3;2-4,6-7,10,12,15-16,18H,5,8-9,11H2,1H3;2-4,6-7,10-11,14-15,18H,5,8-9,12H2,1H3.
What are the key properties of 1-(1H-imidazol-2-ylmethyl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-5-ylmethyl)azepan-2-one?
1-(1H-imidazol-2-ylmethyl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-5-ylmethyl)azepan-2-one has a molecular weight of 1827.40 g/mol, XLogP of 15.77, 24 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-ylmethyl)-3-(methylamino)-7-phenylazepan-2-one;3-(methylamino)-1-(1,2-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-1-(1,3-oxazol-5-ylmethyl)-7-phenylazepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-2-ylmethyl)azepan-2-one;3-(methylamino)-7-phenyl-1-(1,3-thiazol-5-ylmethyl)azepan-2-one is sourced from PubChem (CID 157162473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).