2,3-dihydro-1,4-benzoxazin-4-yl-[3-[(2S)-2-phenylpropyl]-1,2-oxazol-5-yl]methanone

C21H20N2O3 — CID 42418575

IUPAC2,3-dihydro-1,4-benzoxazin-4-yl-[3-[(2S)-2-phenylpropyl]-1,2-oxazol-5-yl]methanone
SMILESC[C@@H](Cc1cc(C(=O)N2CCOc3ccccc32)on1)c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-15(16-7-3-2-4-8-16)13-17-14-20(26-22-17)21(24)23-11-12-25-19-10-6-5-9-18(19)23/h2-10,14-15H,11-13H2,1H3/t15-/m0/s1
InChIKeyMICCCVUXLKGBFE-HNNXBMFYSA-N
MW348.40 g/mol
LogP4.06
Rot. Bonds4

About 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[(2S)-2-phenylpropyl]-1,2-oxazol-5-yl]methanone

2,3-dihydro-1,4-benzoxazin-4-yl-[3-[(2S)-2-phenylpropyl]-1,2-oxazol-5-yl]methanone (PubChem CID 42418575) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[(2S)-2-phenylpropyl]-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxazin-4-yl-[3-[(2S)-2-phenylpropyl]-1,2-oxazol-5-yl]methanone
PubChem CID42418575
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2,3-dihydro-1,4-benzoxazin-4-yl-[3-[(2S)-2-phenylpropyl]-1,2-oxazol-5-yl]methanone
SMILESC[C@@H](Cc1cc(C(=O)N2CCOc3ccccc32)on1)c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-15(16-7-3-2-4-8-16)13-17-14-20(26-22-17)21(24)23-11-12-25-19-10-6-5-9-18(19)23/h2-10,14-15H,11-13H2,1H3/t15-/m0/s1
InChIKeyMICCCVUXLKGBFE-HNNXBMFYSA-N
XLogP4.06
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[(2S)-2-phenylpropyl]-1,2-oxazol-5-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[(2S)-2-phenylpropyl]-1,2-oxazol-5-yl]methanone (CID 42418575) is 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[(2S)-2-phenylpropyl]-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[(2S)-2-phenylpropyl]-1,2-oxazol-5-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[(2S)-2-phenylpropyl]-1,2-oxazol-5-yl]methanone is C[C@@H](Cc1cc(C(=O)N2CCOc3ccccc32)on1)c1ccccc1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[(2S)-2-phenylpropyl]-1,2-oxazol-5-yl]methanone?
The InChIKey is MICCCVUXLKGBFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-15(16-7-3-2-4-8-16)13-17-14-20(26-22-17)21(24)23-11-12-25-19-10-6-5-9-18(19)23/h2-10,14-15H,11-13H2,1H3/t15-/m0/s1.
What are the key properties of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[(2S)-2-phenylpropyl]-1,2-oxazol-5-yl]methanone?
2,3-dihydro-1,4-benzoxazin-4-yl-[3-[(2S)-2-phenylpropyl]-1,2-oxazol-5-yl]methanone has a molecular weight of 348.40 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxazin-4-yl-[3-[(2S)-2-phenylpropyl]-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 42418575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).