1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one

C86H142N18O8S2 — CID 159017874

IUPAC1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(CC2=CC(C)(C)C=C2)CCCC1(C)C.CNC1C(=O)N(CC2=CC=CC2(C)C)CCCC1(C)C.CNC1C(=O)N(Cc2cnc(C)o2)CCCC1(C)C.CNC1C(=O)N(Cc2cnc(C)s2)CCCC1(C)C.CNC1C(=O)N(Cc2nnco2)CCCC1(C)C.CNC1C(=O)N(Cc2nncs2)CCCC1(C)C
InChIInChI=1S/2C17H28N2O.C14H23N3O2.C14H23N3OS.C12H20N4O2.C12H20N4OS/c1-16(2)9-7-13(11-16)12-19-10-6-8-17(3,4)14(18-5)15(19)20;1-16(2)9-6-8-13(16)12-19-11-7-10-17(3,4)14(18-5)15(19)20;2*1-10-16-8-11(19-10)9-17-7-5-6-14(2,3)12(15-4)13(17)18;2*1-12(2)5-4-6-16(11(17)10(12)13-3)7-9-15-14-8-18-9/h7,9,11,14,18H,6,8,10,12H2,1-5H3;6,8-9,14,18H,7,10-12H2,1-5H3;2*8,12,15H,5-7,9H2,1-4H3;2*8,10,13H,4-7H2,1-3H3
InChIKeyJTHXQCKLWXUPQB-UHFFFAOYSA-N
MW1620.33 g/mol
LogP11.48
Rot. Bonds18

About 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one

1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one (PubChem CID 159017874) has the molecular formula C86H142N18O8S2 and a molecular weight of 1620.33 g/mol. Its IUPAC name is 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
PubChem CID159017874
Molecular FormulaC86H142N18O8S2
Molecular Weight1620.33 g/mol
Exact Mass1619.07
IUPAC Name1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
SMILESCNC1C(=O)N(CC2=CC(C)(C)C=C2)CCCC1(C)C.CNC1C(=O)N(CC2=CC=CC2(C)C)CCCC1(C)C.CNC1C(=O)N(Cc2cnc(C)o2)CCCC1(C)C.CNC1C(=O)N(Cc2cnc(C)s2)CCCC1(C)C.CNC1C(=O)N(Cc2nnco2)CCCC1(C)C.CNC1C(=O)N(Cc2nncs2)CCCC1(C)C
InChIInChI=1S/2C17H28N2O.C14H23N3O2.C14H23N3OS.C12H20N4O2.C12H20N4OS/c1-16(2)9-7-13(11-16)12-19-10-6-8-17(3,4)14(18-5)15(19)20;1-16(2)9-6-8-13(16)12-19-11-7-10-17(3,4)14(18-5)15(19)20;2*1-10-16-8-11(19-10)9-17-7-5-6-14(2,3)12(15-4)13(17)18;2*1-12(2)5-4-6-16(11(17)10(12)13-3)7-9-15-14-8-18-9/h7,9,11,14,18H,6,8,10,12H2,1-5H3;6,8-9,14,18H,7,10-12H2,1-5H3;2*8,12,15H,5-7,9H2,1-4H3;2*8,10,13H,4-7H2,1-3H3
InChIKeyJTHXQCKLWXUPQB-UHFFFAOYSA-N
XLogP11.48
TPSA297.66 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001620.33
LogP ≤ 511.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The IUPAC name of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one (CID 159017874) is 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The canonical SMILES for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one is CNC1C(=O)N(CC2=CC(C)(C)C=C2)CCCC1(C)C.CNC1C(=O)N(CC2=CC=CC2(C)C)CCCC1(C)C.CNC1C(=O)N(Cc2cnc(C)o2)CCCC1(C)C.CNC1C(=O)N(Cc2cnc(C)s2)CCCC1(C)C.CNC1C(=O)N(Cc2nnco2)CCCC1(C)C.CNC1C(=O)N(Cc2nncs2)CCCC1(C)C.
What is the InChIKey of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
The InChIKey is JTHXQCKLWXUPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H28N2O.C14H23N3O2.C14H23N3OS.C12H20N4O2.C12H20N4OS/c1-16(2)9-7-13(11-16)12-19-10-6-8-17(3,4)14(18-5)15(19)20;1-16(2)9-6-8-13(16)12-19-11-7-10-17(3,4)14(18-5)15(19)20;2*1-10-16-8-11(19-10)9-17-7-5-6-14(2,3)12(15-4)13(17)18;2*1-12(2)5-4-6-16(11(17)10(12)13-3)7-9-15-14-8-18-9/h7,9,11,14,18H,6,8,10,12H2,1-5H3;6,8-9,14,18H,7,10-12H2,1-5H3;2*8,12,15H,5-7,9H2,1-4H3;2*8,10,13H,4-7H2,1-3H3.
What are the key properties of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one?
1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one has a molecular weight of 1620.33 g/mol, XLogP of 11.48, 18 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-oxazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-oxadiazol-2-ylmethyl)azepan-2-one;4,4-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 159017874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).