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4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one

C21H22N2O3 — CID 43071881

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCOc3ccccc32)CN1CCc1ccccc1
InChIInChI=1S/C21H22N2O3/c24-20-14-17(15-22(20)11-10-16-6-2-1-3-7-16)21(25)23-12-13-26-19-9-5-4-8-18(19)23/h1-9,17H,10-15H2
InChIKeyBXZBIFRCYMAPQO-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.50
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one

4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one (PubChem CID 43071881) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one
PubChem CID43071881
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCOc3ccccc32)CN1CCc1ccccc1
InChIInChI=1S/C21H22N2O3/c24-20-14-17(15-22(20)11-10-16-6-2-1-3-7-16)21(25)23-12-13-26-19-9-5-4-8-18(19)23/h1-9,17H,10-15H2
InChIKeyBXZBIFRCYMAPQO-UHFFFAOYSA-N
XLogP2.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one (CID 43071881) is 4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one is O=C1CC(C(=O)N2CCOc3ccccc32)CN1CCc1ccccc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one?
The InChIKey is BXZBIFRCYMAPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-20-14-17(15-22(20)11-10-16-6-2-1-3-7-16)21(25)23-12-13-26-19-9-5-4-8-18(19)23/h1-9,17H,10-15H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one?
4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one has a molecular weight of 350.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1-(2-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 43071881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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