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

C13H16N2O2 — CID 63005604

IUPAC2,3-dihydro-1,4-benzoxazin-4-yl(pyrrolidin-3-yl)methanone
SMILESO=C(C1CCNC1)N1CCOc2ccccc21
InChIInChI=1S/C13H16N2O2/c16-13(10-5-6-14-9-10)15-7-8-17-12-4-2-1-3-11(12)15/h1-4,10,14H,5-9H2
InChIKeyDHEYNQKQAKTCFU-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.02
Rot. Bonds1

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

2,3-dihydro-1,4-benzoxazin-4-yl(pyrrolidin-3-yl)methanone (PubChem CID 63005604) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxazin-4-yl(pyrrolidin-3-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxazin-4-yl(pyrrolidin-3-yl)methanone
PubChem CID63005604
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2,3-dihydro-1,4-benzoxazin-4-yl(pyrrolidin-3-yl)methanone
SMILESO=C(C1CCNC1)N1CCOc2ccccc21
InChIInChI=1S/C13H16N2O2/c16-13(10-5-6-14-9-10)15-7-8-17-12-4-2-1-3-11(12)15/h1-4,10,14H,5-9H2
InChIKeyDHEYNQKQAKTCFU-UHFFFAOYSA-N
XLogP1.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1,4-benzoxazin-4-yl(piperidin-4-yl)methanone;hydrochloride
CID 119293291
(6-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(3R)-pyrrolidin-3-yl]methanone
CID 130345290
cyclopentyl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110712921
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone
CID 154868078
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-piperidin-4-ylethanone
CID 61260164
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-piperidin-4-ylmethanone
CID 83762011
azepan-2-yl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 64563061
(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119889173
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-2-ylethanone
CID 66426809
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 102892507
[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 98719085
(4-phenyl-2,3-dihydroindol-1-yl)-[(3S)-pyrrolidin-3-yl]methanone
CID 174921124

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl(pyrrolidin-3-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl(pyrrolidin-3-yl)methanone (CID 63005604) is 2,3-dihydro-1,4-benzoxazin-4-yl(pyrrolidin-3-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxazin-4-yl(pyrrolidin-3-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxazin-4-yl(pyrrolidin-3-yl)methanone is O=C(C1CCNC1)N1CCOc2ccccc21.
What is the InChIKey of 2,3-dihydro-1,4-benzoxazin-4-yl(pyrrolidin-3-yl)methanone?
The InChIKey is DHEYNQKQAKTCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-13(10-5-6-14-9-10)15-7-8-17-12-4-2-1-3-11(12)15/h1-4,10,14H,5-9H2.
What are the key properties of 2,3-dihydro-1,4-benzoxazin-4-yl(pyrrolidin-3-yl)methanone?
2,3-dihydro-1,4-benzoxazin-4-yl(pyrrolidin-3-yl)methanone has a molecular weight of 232.28 g/mol, XLogP of 1.02, 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(pyrrolidin-3-yl)methanone is sourced from PubChem (CID 63005604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).