4-[[1-(dimethylamino)cyclobutyl]methyl]-6-methyl-5-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one;ethane

C18H34N2O2 — CID 176927717

IUPAC4-[[1-(dimethylamino)cyclobutyl]methyl]-6-methyl-5-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one;ethane
SMILESCC.CC1=C(C(C)C)N(CC2(N(C)C)CCC2)CCOC1=O
InChIInChI=1S/C16H28N2O2.C2H6/c1-12(2)14-13(3)15(19)20-10-9-18(14)11-16(17(4)5)7-6-8-16;1-2/h12H,6-11H2,1-5H3;1-2H3
InChIKeyHKWMYWJTDXUZMV-UHFFFAOYSA-N
MW310.48 g/mol
LogP3.29
Rot. Bonds4

About 4-[[1-(dimethylamino)cyclobutyl]methyl]-6-methyl-5-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one;ethane

4-[[1-(dimethylamino)cyclobutyl]methyl]-6-methyl-5-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one;ethane (PubChem CID 176927717) has the molecular formula C18H34N2O2 and a molecular weight of 310.48 g/mol. Its IUPAC name is 4-[[1-(dimethylamino)cyclobutyl]methyl]-6-methyl-5-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one;ethane.

Molecular Properties

Compound Name4-[[1-(dimethylamino)cyclobutyl]methyl]-6-methyl-5-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one;ethane
PubChem CID176927717
Molecular FormulaC18H34N2O2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC Name4-[[1-(dimethylamino)cyclobutyl]methyl]-6-methyl-5-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one;ethane
SMILESCC.CC1=C(C(C)C)N(CC2(N(C)C)CCC2)CCOC1=O
InChIInChI=1S/C16H28N2O2.C2H6/c1-12(2)14-13(3)15(19)20-10-9-18(14)11-16(17(4)5)7-6-8-16;1-2/h12H,6-11H2,1-5H3;1-2H3
InChIKeyHKWMYWJTDXUZMV-UHFFFAOYSA-N
XLogP3.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(dimethylamino)cyclobutyl]methyl]-6-methyl-5-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one;ethane?
The IUPAC name of 4-[[1-(dimethylamino)cyclobutyl]methyl]-6-methyl-5-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one;ethane (CID 176927717) is 4-[[1-(dimethylamino)cyclobutyl]methyl]-6-methyl-5-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one;ethane.
What is the SMILES notation for 4-[[1-(dimethylamino)cyclobutyl]methyl]-6-methyl-5-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one;ethane?
The canonical SMILES for 4-[[1-(dimethylamino)cyclobutyl]methyl]-6-methyl-5-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one;ethane is CC.CC1=C(C(C)C)N(CC2(N(C)C)CCC2)CCOC1=O.
What is the InChIKey of 4-[[1-(dimethylamino)cyclobutyl]methyl]-6-methyl-5-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one;ethane?
The InChIKey is HKWMYWJTDXUZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2.C2H6/c1-12(2)14-13(3)15(19)20-10-9-18(14)11-16(17(4)5)7-6-8-16;1-2/h12H,6-11H2,1-5H3;1-2H3.
What are the key properties of 4-[[1-(dimethylamino)cyclobutyl]methyl]-6-methyl-5-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one;ethane?
4-[[1-(dimethylamino)cyclobutyl]methyl]-6-methyl-5-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one;ethane has a molecular weight of 310.48 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(dimethylamino)cyclobutyl]methyl]-6-methyl-5-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one;ethane is sourced from PubChem (CID 176927717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).