1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one

C49H92N6O3S — CID 91071377

IUPAC1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one
SMILESCNC1CCC(C)(C)CN(CC2CCCCC2)C1=O.CNC1CCC(C)(C)CN(CC2CCCCCC2)C1=O.CNC1CCC(C)(C)CN(CC2CCCCCS2)C1=O
InChIInChI=1S/C17H32N2O.C16H30N2OS.C16H30N2O/c1-17(2)11-10-15(18-3)16(20)19(13-17)12-14-8-6-4-5-7-9-14;1-16(2)9-8-14(17-3)15(19)18(12-16)11-13-7-5-4-6-10-20-13;1-16(2)10-9-14(17-3)15(19)18(12-16)11-13-7-5-4-6-8-13/h14-15,18H,4-13H2,1-3H3;13-14,17H,4-12H2,1-3H3;13-14,17H,4-12H2,1-3H3
InChIKeyPRLPRVUQXUVWSN-UHFFFAOYSA-N
MW845.38 g/mol
LogP8.90
Rot. Bonds9

About 1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one

1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one (PubChem CID 91071377) has the molecular formula C49H92N6O3S and a molecular weight of 845.38 g/mol. Its IUPAC name is 1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one
PubChem CID91071377
Molecular FormulaC49H92N6O3S
Molecular Weight845.38 g/mol
Exact Mass844.70
IUPAC Name1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one
SMILESCNC1CCC(C)(C)CN(CC2CCCCC2)C1=O.CNC1CCC(C)(C)CN(CC2CCCCCC2)C1=O.CNC1CCC(C)(C)CN(CC2CCCCCS2)C1=O
InChIInChI=1S/C17H32N2O.C16H30N2OS.C16H30N2O/c1-17(2)11-10-15(18-3)16(20)19(13-17)12-14-8-6-4-5-7-9-14;1-16(2)9-8-14(17-3)15(19)18(12-16)11-13-7-5-4-6-10-20-13;1-16(2)10-9-14(17-3)15(19)18(12-16)11-13-7-5-4-6-8-13/h14-15,18H,4-13H2,1-3H3;13-14,17H,4-12H2,1-3H3;13-14,17H,4-12H2,1-3H3
InChIKeyPRLPRVUQXUVWSN-UHFFFAOYSA-N
XLogP8.90
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.38
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one with MolForge

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Related Compounds

6,6-dimethyl-3-(methylamino)-1-(thian-3-ylmethyl)azepan-2-one
CID 22985179
1-[(1-ethylpiperidin-3-yl)methyl]-6,6-dimethyl-3-(methylamino)azepan-2-one
CID 20798915
3-(methylamino)-1-(thiolan-2-ylmethyl)pyrrolidin-2-one
CID 80585255
1-(1-bicyclo[2.2.1]heptanyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(2-bicyclo[2.2.1]heptanylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(6-bicyclo[3.2.1]octanyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(3-bicyclo[3.2.1]octanylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(6-bicyclo[3.2.1]octanylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclobutylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclopentylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclopropylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(oxepan-2-ylmethyl)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one
CID 161030518
1-(cyclohexylmethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one;3-(methylamino)-1-(thiepan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
CID 90725296
6,6-dimethyl-3-(methylamino)-1-(2-oxopropyl)azepan-2-one
CID 22984769
1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one
CID 22984797
methyl 2-[6,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]acetate
CID 22985327
7-methyl-3-(methylamino)-1-(thiolan-2-ylmethyl)azepan-2-one
CID 22985312
3-(methylamino)-7-methylidene-1-(thian-2-ylmethyl)azepan-2-one
CID 89268168
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
1-(cyclopropylmethyl)-5,5-dimethyl-3-(methylamino)azepan-2-one
CID 22984848

Frequently Asked Questions

What is the IUPAC name of 1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one?
The IUPAC name of 1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one (CID 91071377) is 1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one.
What is the SMILES notation for 1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one?
The canonical SMILES for 1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one is CNC1CCC(C)(C)CN(CC2CCCCC2)C1=O.CNC1CCC(C)(C)CN(CC2CCCCCC2)C1=O.CNC1CCC(C)(C)CN(CC2CCCCCS2)C1=O.
What is the InChIKey of 1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one?
The InChIKey is PRLPRVUQXUVWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O.C16H30N2OS.C16H30N2O/c1-17(2)11-10-15(18-3)16(20)19(13-17)12-14-8-6-4-5-7-9-14;1-16(2)9-8-14(17-3)15(19)18(12-16)11-13-7-5-4-6-10-20-13;1-16(2)10-9-14(17-3)15(19)18(12-16)11-13-7-5-4-6-8-13/h14-15,18H,4-13H2,1-3H3;13-14,17H,4-12H2,1-3H3;13-14,17H,4-12H2,1-3H3.
What are the key properties of 1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one?
1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one has a molecular weight of 845.38 g/mol, XLogP of 8.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloheptylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;1-(cyclohexylmethyl)-6,6-dimethyl-3-(methylamino)azepan-2-one;6,6-dimethyl-3-(methylamino)-1-(thiepan-2-ylmethyl)azepan-2-one is sourced from PubChem (CID 91071377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).