1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone

C16H19N3O2 — CID 95051883

IUPAC1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone
SMILESCc1ccc2c(c1)N(C(=O)Cn1ccnc1C)C[C@H](C)O2
InChIInChI=1S/C16H19N3O2/c1-11-4-5-15-14(8-11)19(9-12(2)21-15)16(20)10-18-7-6-17-13(18)3/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyUUJAOKGMDBFJIM-LBPRGKRZSA-N
MW285.35 g/mol
LogP2.31
Rot. Bonds2

About 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone

1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone (PubChem CID 95051883) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone
PubChem CID95051883
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone
SMILESCc1ccc2c(c1)N(C(=O)Cn1ccnc1C)C[C@H](C)O2
InChIInChI=1S/C16H19N3O2/c1-11-4-5-15-14(8-11)19(9-12(2)21-15)16(20)10-18-7-6-17-13(18)3/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyUUJAOKGMDBFJIM-LBPRGKRZSA-N
XLogP2.31
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methylimidazol-1-yl)ethanone
CID 53016784
1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one
CID 95051833
1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 119033097
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 22512852
[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 96568872
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide
CID 22512885
1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea
CID 124514303
2-(cyclopropylmethylamino)-1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 119789031
1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone
CID 71979716
[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 99817841
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(4-propoxyphenyl)methyl]butanamide
CID 22512883
N-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
CID 92678797

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone?
The IUPAC name of 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone (CID 95051883) is 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone is Cc1ccc2c(c1)N(C(=O)Cn1ccnc1C)C[C@H](C)O2.
What is the InChIKey of 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone?
The InChIKey is UUJAOKGMDBFJIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11-4-5-15-14(8-11)19(9-12(2)21-15)16(20)10-18-7-6-17-13(18)3/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone?
1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone has a molecular weight of 285.35 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone is sourced from PubChem (CID 95051883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).