(2S)-2-(5-propyl-4,7-dihydro-2H-1,3-oxazepin-3-yl)butanamide

C12H22N2O2 — CID 146505947

IUPAC(2S)-2-(5-propyl-4,7-dihydro-2H-1,3-oxazepin-3-yl)butanamide
SMILESCCCC1=CCOCN([C@@H](CC)C(N)=O)C1
InChIInChI=1S/C12H22N2O2/c1-3-5-10-6-7-16-9-14(8-10)11(4-2)12(13)15/h6,11H,3-5,7-9H2,1-2H3,(H2,13,15)/t11-/m0/s1
InChIKeyVJRHAEYEYHGNSH-NSHDSACASA-N
MW226.32 g/mol
LogP1.27
Rot. Bonds5

About (2S)-2-(5-propyl-4,7-dihydro-2H-1,3-oxazepin-3-yl)butanamide

(2S)-2-(5-propyl-4,7-dihydro-2H-1,3-oxazepin-3-yl)butanamide (PubChem CID 146505947) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S)-2-(5-propyl-4,7-dihydro-2H-1,3-oxazepin-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(5-propyl-4,7-dihydro-2H-1,3-oxazepin-3-yl)butanamide
PubChem CID146505947
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(2S)-2-(5-propyl-4,7-dihydro-2H-1,3-oxazepin-3-yl)butanamide
SMILESCCCC1=CCOCN([C@@H](CC)C(N)=O)C1
InChIInChI=1S/C12H22N2O2/c1-3-5-10-6-7-16-9-14(8-10)11(4-2)12(13)15/h6,11H,3-5,7-9H2,1-2H3,(H2,13,15)/t11-/m0/s1
InChIKeyVJRHAEYEYHGNSH-NSHDSACASA-N
XLogP1.27
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 107570780
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 107570781
2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 114409700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-propyl-4,7-dihydro-2H-1,3-oxazepin-3-yl)butanamide?
The IUPAC name of (2S)-2-(5-propyl-4,7-dihydro-2H-1,3-oxazepin-3-yl)butanamide (CID 146505947) is (2S)-2-(5-propyl-4,7-dihydro-2H-1,3-oxazepin-3-yl)butanamide.
What is the SMILES notation for (2S)-2-(5-propyl-4,7-dihydro-2H-1,3-oxazepin-3-yl)butanamide?
The canonical SMILES for (2S)-2-(5-propyl-4,7-dihydro-2H-1,3-oxazepin-3-yl)butanamide is CCCC1=CCOCN([C@@H](CC)C(N)=O)C1.
What is the InChIKey of (2S)-2-(5-propyl-4,7-dihydro-2H-1,3-oxazepin-3-yl)butanamide?
The InChIKey is VJRHAEYEYHGNSH-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N2O2/c1-3-5-10-6-7-16-9-14(8-10)11(4-2)12(13)15/h6,11H,3-5,7-9H2,1-2H3,(H2,13,15)/t11-/m0/s1.
What are the key properties of (2S)-2-(5-propyl-4,7-dihydro-2H-1,3-oxazepin-3-yl)butanamide?
(2S)-2-(5-propyl-4,7-dihydro-2H-1,3-oxazepin-3-yl)butanamide has a molecular weight of 226.32 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-propyl-4,7-dihydro-2H-1,3-oxazepin-3-yl)butanamide is sourced from PubChem (CID 146505947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).