1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one

C17H28N2O — CID 20589721

IUPAC1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CCCC(C)(C)N(CC2=CC(C)(C)C=C2)C1=O
InChIInChI=1S/C17H28N2O/c1-16(2)10-8-13(11-16)12-19-15(20)14(18-5)7-6-9-17(19,3)4/h8,10-11,14,18H,6-7,9,12H2,1-5H3
InChIKeySZFNNICEPOWCCR-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.89
Rot. Bonds3

About 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one

1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one (PubChem CID 20589721) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one
PubChem CID20589721
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CCCC(C)(C)N(CC2=CC(C)(C)C=C2)C1=O
InChIInChI=1S/C17H28N2O/c1-16(2)10-8-13(11-16)12-19-15(20)14(18-5)7-6-9-17(19,3)4/h8,10-11,14,18H,6-7,9,12H2,1-5H3
InChIKeySZFNNICEPOWCCR-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one (CID 20589721) is 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one is CNC1CCCC(C)(C)N(CC2=CC(C)(C)C=C2)C1=O.
What is the InChIKey of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one?
The InChIKey is SZFNNICEPOWCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-16(2)10-8-13(11-16)12-19-15(20)14(18-5)7-6-9-17(19,3)4/h8,10-11,14,18H,6-7,9,12H2,1-5H3.
What are the key properties of 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one?
1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one has a molecular weight of 276.42 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 20589721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).