4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide

C21H23ClN2O3 — CID 22512739

IUPAC4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide
SMILESCC(CNC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21)c1ccccc1
InChIInChI=1S/C21H23ClN2O3/c1-15(16-5-3-2-4-6-16)14-23-20(25)9-10-21(26)24-11-12-27-19-8-7-17(22)13-18(19)24/h2-8,13,15H,9-12,14H2,1H3,(H,23,25)
InChIKeyRDFGCDZCTSTWPU-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.77
Rot. Bonds6

About 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide

4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide (PubChem CID 22512739) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide.

Molecular Properties

Compound Name4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide
PubChem CID22512739
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide
SMILESCC(CNC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21)c1ccccc1
InChIInChI=1S/C21H23ClN2O3/c1-15(16-5-3-2-4-6-16)14-23-20(25)9-10-21(26)24-11-12-27-19-8-7-17(22)13-18(19)24/h2-8,13,15H,9-12,14H2,1H3,(H,23,25)
InChIKeyRDFGCDZCTSTWPU-UHFFFAOYSA-N
XLogP3.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide?
The IUPAC name of 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide (CID 22512739) is 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide.
What is the SMILES notation for 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide?
The canonical SMILES for 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide is CC(CNC(=O)CCC(=O)N1CCOc2ccc(Cl)cc21)c1ccccc1.
What is the InChIKey of 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide?
The InChIKey is RDFGCDZCTSTWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-15(16-5-3-2-4-6-16)14-23-20(25)9-10-21(26)24-11-12-27-19-8-7-17(22)13-18(19)24/h2-8,13,15H,9-12,14H2,1H3,(H,23,25).
What are the key properties of 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide?
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide has a molecular weight of 386.88 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylpropyl)butanamide is sourced from PubChem (CID 22512739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).