[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

C16H19NO2 — CID 98719085

IUPAC[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESO=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCOc2ccccc21
InChIInChI=1S/C16H19NO2/c18-16(13-10-11-5-6-12(13)9-11)17-7-8-19-15-4-2-1-3-14(15)17/h1-4,11-13H,5-10H2/t11-,12-,13+/m0/s1
InChIKeyAATMEDBZWLQKSZ-RWMBFGLXSA-N
MW257.33 g/mol
LogP2.85
Rot. Bonds1

About [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 98719085) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID98719085
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESO=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCOc2ccccc21
InChIInChI=1S/C16H19NO2/c18-16(13-10-11-5-6-12(13)9-11)17-7-8-19-15-4-2-1-3-14(15)17/h1-4,11-13H,5-10H2/t11-,12-,13+/m0/s1
InChIKeyAATMEDBZWLQKSZ-RWMBFGLXSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopentyl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110712921
2,3-dihydro-1,4-benzoxazin-4-yl(piperidin-4-yl)methanone;hydrochloride
CID 119293291
2,3-dihydro-1,4-benzoxazin-4-yl(pyrrolidin-3-yl)methanone
CID 63005604
azepan-2-yl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 64563061
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 102892507
2,3-dihydro-1,4-benzoxazin-4-yl-[2-[6-(4-fluorophenyl)-3-pyridinyl]cyclopropyl]methanone
CID 24988276
2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 72919963
1-(2,3-dihydro-1,4-benzoxazin-4-yl)but-2-en-1-one
CID 112727331
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-piperidin-4-ylethanone
CID 61260164
2,3-dihydro-1,4-benzoxazin-4-yl-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100800305
2,3-dihydro-1,4-benzoxazin-4-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone
CID 111332091
3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114897332

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 98719085) is [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCOc2ccccc21.
What is the InChIKey of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is AATMEDBZWLQKSZ-RWMBFGLXSA-N. The full InChI is InChI=1S/C16H19NO2/c18-16(13-10-11-5-6-12(13)9-11)17-7-8-19-15-4-2-1-3-14(15)17/h1-4,11-13H,5-10H2/t11-,12-,13+/m0/s1.
What are the key properties of [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 257.33 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 98719085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).