4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one

C16H23N3O2 — CID 176927886

IUPAC4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one
SMILESCC1=C(C(C)C)C(=O)OCCN1C(C)c1cccnc1N
InChIInChI=1S/C16H23N3O2/c1-10(2)14-12(4)19(8-9-21-16(14)20)11(3)13-6-5-7-18-15(13)17/h5-7,10-11H,8-9H2,1-4H3,(H2,17,18)
InChIKeyRZDLWIJVLKDMNL-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.51
Rot. Bonds3

About 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one

4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one (PubChem CID 176927886) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one.

Molecular Properties

Compound Name4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one
PubChem CID176927886
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one
SMILESCC1=C(C(C)C)C(=O)OCCN1C(C)c1cccnc1N
InChIInChI=1S/C16H23N3O2/c1-10(2)14-12(4)19(8-9-21-16(14)20)11(3)13-6-5-7-18-15(13)17/h5-7,10-11H,8-9H2,1-4H3,(H2,17,18)
InChIKeyRZDLWIJVLKDMNL-UHFFFAOYSA-N
XLogP2.51
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one?
The IUPAC name of 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one (CID 176927886) is 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one.
What is the SMILES notation for 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one?
The canonical SMILES for 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one is CC1=C(C(C)C)C(=O)OCCN1C(C)c1cccnc1N.
What is the InChIKey of 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one?
The InChIKey is RZDLWIJVLKDMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-10(2)14-12(4)19(8-9-21-16(14)20)11(3)13-6-5-7-18-15(13)17/h5-7,10-11H,8-9H2,1-4H3,(H2,17,18).
What are the key properties of 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one?
4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one has a molecular weight of 289.38 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-amino-3-pyridinyl)ethyl]-5-methyl-6-propan-2-yl-2,3-dihydro-1,4-oxazepin-7-one is sourced from PubChem (CID 176927886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).