1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one

C17H28N2O — CID 20589750

IUPAC1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1C(=O)N(CC2=CC=CC2(C)C)CCCC1(C)C
InChIInChI=1S/C17H28N2O/c1-16(2)9-6-8-13(16)12-19-11-7-10-17(3,4)14(18-5)15(19)20/h6,8-9,14,18H,7,10-12H2,1-5H3
InChIKeyORSHKYITGSTXRV-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.75
Rot. Bonds3

About 1-[(5,5-dimethylcyclopenta-1,3-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 (PubChem CID 20589750) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one
PubChem CID20589750
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1C(=O)N(CC2=CC=CC2(C)C)CCCC1(C)C
InChIInChI=1S/C17H28N2O/c1-16(2)9-6-8-13(16)12-19-11-7-10-17(3,4)14(18-5)15(19)20/h6,8-9,14,18H,7,10-12H2,1-5H3
InChIKeyORSHKYITGSTXRV-UHFFFAOYSA-N
XLogP2.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one (CID 20589750) is 1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one is CNC1C(=O)N(CC2=CC=CC2(C)C)CCCC1(C)C.
What is the InChIKey of 1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one?
The InChIKey is ORSHKYITGSTXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-16(2)9-6-8-13(16)12-19-11-7-10-17(3,4)14(18-5)15(19)20/h6,8-9,14,18H,7,10-12H2,1-5H3.
What are the key properties of 1-[(5,5-dimethylcyclopenta-1,3-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 has a molecular weight of 276.42 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-4,4-dimethyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20589750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).