4-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-6-(methylamino)-1,4-oxazepan-5-one

C14H22N2O2 — CID 20589879

IUPAC4-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-6-(methylamino)-1,4-oxazepan-5-one
SMILESCNC1COCCN(CC2=CC(C)(C)C=C2)C1=O
InChIInChI=1S/C14H22N2O2/c1-14(2)5-4-11(8-14)9-16-6-7-18-10-12(15-3)13(16)17/h4-5,8,12,15H,6-7,9-10H2,1-3H3
InChIKeyKKBIDRWYSIRLIP-UHFFFAOYSA-N
MW250.34 g/mol
LogP0.96
Rot. Bonds3

About 4-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-6-(methylamino)-1,4-oxazepan-5-one

4-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-6-(methylamino)-1,4-oxazepan-5-one (PubChem CID 20589879) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-6-(methylamino)-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-6-(methylamino)-1,4-oxazepan-5-one
PubChem CID20589879
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name4-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-6-(methylamino)-1,4-oxazepan-5-one
SMILESCNC1COCCN(CC2=CC(C)(C)C=C2)C1=O
InChIInChI=1S/C14H22N2O2/c1-14(2)5-4-11(8-14)9-16-6-7-18-10-12(15-3)13(16)17/h4-5,8,12,15H,6-7,9-10H2,1-3H3
InChIKeyKKBIDRWYSIRLIP-UHFFFAOYSA-N
XLogP0.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-6-(methylamino)-1,4-oxazepan-5-one?
The IUPAC name of 4-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-6-(methylamino)-1,4-oxazepan-5-one (CID 20589879) is 4-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-6-(methylamino)-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-6-(methylamino)-1,4-oxazepan-5-one?
The canonical SMILES for 4-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-6-(methylamino)-1,4-oxazepan-5-one is CNC1COCCN(CC2=CC(C)(C)C=C2)C1=O.
What is the InChIKey of 4-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-6-(methylamino)-1,4-oxazepan-5-one?
The InChIKey is KKBIDRWYSIRLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2)5-4-11(8-14)9-16-6-7-18-10-12(15-3)13(16)17/h4-5,8,12,15H,6-7,9-10H2,1-3H3.
What are the key properties of 4-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-6-(methylamino)-1,4-oxazepan-5-one?
4-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-6-(methylamino)-1,4-oxazepan-5-one has a molecular weight of 250.34 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethylcyclopenta-1,4-dien-1-yl)methyl]-6-(methylamino)-1,4-oxazepan-5-one is sourced from PubChem (CID 20589879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).