2,3-dihydro-1,4-benzoxazin-4-yl-(3-propan-2-ylpyrrolidin-3-yl)methanone

C16H22N2O2 — CID 106980396

IUPAC2,3-dihydro-1,4-benzoxazin-4-yl-(3-propan-2-ylpyrrolidin-3-yl)methanone
SMILESCC(C)C1(C(=O)N2CCOc3ccccc32)CCNC1
InChIInChI=1S/C16H22N2O2/c1-12(2)16(7-8-17-11-16)15(19)18-9-10-20-14-6-4-3-5-13(14)18/h3-6,12,17H,7-11H2,1-2H3
InChIKeyLQAYEFMSOTYKAN-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.05
Rot. Bonds2

About 2,3-dihydro-1,4-benzoxazin-4-yl-(3-propan-2-ylpyrrolidin-3-yl)methanone

2,3-dihydro-1,4-benzoxazin-4-yl-(3-propan-2-ylpyrrolidin-3-yl)methanone (PubChem CID 106980396) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxazin-4-yl-(3-propan-2-ylpyrrolidin-3-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxazin-4-yl-(3-propan-2-ylpyrrolidin-3-yl)methanone
PubChem CID106980396
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2,3-dihydro-1,4-benzoxazin-4-yl-(3-propan-2-ylpyrrolidin-3-yl)methanone
SMILESCC(C)C1(C(=O)N2CCOc3ccccc32)CCNC1
InChIInChI=1S/C16H22N2O2/c1-12(2)16(7-8-17-11-16)15(19)18-9-10-20-14-6-4-3-5-13(14)18/h3-6,12,17H,7-11H2,1-2H3
InChIKeyLQAYEFMSOTYKAN-UHFFFAOYSA-N
XLogP2.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-(3-propan-2-ylpyrrolidin-3-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-(3-propan-2-ylpyrrolidin-3-yl)methanone (CID 106980396) is 2,3-dihydro-1,4-benzoxazin-4-yl-(3-propan-2-ylpyrrolidin-3-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxazin-4-yl-(3-propan-2-ylpyrrolidin-3-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxazin-4-yl-(3-propan-2-ylpyrrolidin-3-yl)methanone is CC(C)C1(C(=O)N2CCOc3ccccc32)CCNC1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxazin-4-yl-(3-propan-2-ylpyrrolidin-3-yl)methanone?
The InChIKey is LQAYEFMSOTYKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12(2)16(7-8-17-11-16)15(19)18-9-10-20-14-6-4-3-5-13(14)18/h3-6,12,17H,7-11H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzoxazin-4-yl-(3-propan-2-ylpyrrolidin-3-yl)methanone?
2,3-dihydro-1,4-benzoxazin-4-yl-(3-propan-2-ylpyrrolidin-3-yl)methanone has a molecular weight of 274.36 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxazin-4-yl-(3-propan-2-ylpyrrolidin-3-yl)methanone is sourced from PubChem (CID 106980396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).