2,3-dihydro-1,4-benzoxazin-4-yl-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone

C16H18N4O2 — CID 54583349

IUPAC2,3-dihydro-1,4-benzoxazin-4-yl-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(c2cn[nH]c2)C1)N1CCOc2ccccc21
InChIInChI=1S/C16H18N4O2/c21-16(19-6-5-12(11-19)13-9-17-18-10-13)20-7-8-22-15-4-2-1-3-14(15)20/h1-4,9-10,12H,5-8,11H2,(H,17,18)
InChIKeyPFUIYTXLVAZENF-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.22
Rot. Bonds1

About 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone

2,3-dihydro-1,4-benzoxazin-4-yl-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 54583349) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxazin-4-yl-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID54583349
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name2,3-dihydro-1,4-benzoxazin-4-yl-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(c2cn[nH]c2)C1)N1CCOc2ccccc21
InChIInChI=1S/C16H18N4O2/c21-16(19-6-5-12(11-19)13-9-17-18-10-13)20-7-8-22-15-4-2-1-3-14(15)20/h1-4,9-10,12H,5-8,11H2,(H,17,18)
InChIKeyPFUIYTXLVAZENF-UHFFFAOYSA-N
XLogP2.22
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.22
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-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone (CID 54583349) is 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone is O=C(N1CCC(c2cn[nH]c2)C1)N1CCOc2ccccc21.
What is the InChIKey of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is PFUIYTXLVAZENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-16(19-6-5-12(11-19)13-9-17-18-10-13)20-7-8-22-15-4-2-1-3-14(15)20/h1-4,9-10,12H,5-8,11H2,(H,17,18).
What are the key properties of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone?
2,3-dihydro-1,4-benzoxazin-4-yl-[3-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 298.35 g/mol, XLogP of 2.22, 1 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-(1H-pyrazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 54583349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).