[(2R)-6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-oxolan-3-yl]methanone

C14H16BrNO3 — CID 99843595

IUPAC[(2R)-6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-oxolan-3-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CCOC2)c2cc(Br)ccc2O1
InChIInChI=1S/C14H16BrNO3/c1-9-7-16(14(17)10-4-5-18-8-10)12-6-11(15)2-3-13(12)19-9/h2-3,6,9-10H,4-5,7-8H2,1H3/t9-,10-/m1/s1
InChIKeyQJKXQRRYONXXOI-NXEZZACHSA-N
MW326.19 g/mol
LogP2.60
Rot. Bonds1

About [(2R)-6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-oxolan-3-yl]methanone

[(2R)-6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-oxolan-3-yl]methanone (PubChem CID 99843595) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is [(2R)-6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name[(2R)-6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-oxolan-3-yl]methanone
PubChem CID99843595
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name[(2R)-6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-oxolan-3-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CCOC2)c2cc(Br)ccc2O1
InChIInChI=1S/C14H16BrNO3/c1-9-7-16(14(17)10-4-5-18-8-10)12-6-11(15)2-3-13(12)19-9/h2-3,6,9-10H,4-5,7-8H2,1H3/t9-,10-/m1/s1
InChIKeyQJKXQRRYONXXOI-NXEZZACHSA-N
XLogP2.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R)-6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-oxolan-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylsulfonylpropan-1-one
CID 136536705
(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-piperidin-4-ylmethanone
CID 82274959
1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(triazol-1-yl)propan-1-one
CID 132971816
(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-(oxolan-3-yl)methanone
CID 75921285
(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone
CID 71987117
2-[1-(oxolane-3-carbonyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80573868
(6-bromo-3,4-dihydro-2H-chromen-4-yl)-(3-methyl-2,3-dihydroindol-1-yl)methanone
CID 166272788
(6,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-(oxolan-3-yl)methanone
CID 128950679
[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-pyrrolidin-3-yl]methanone
CID 124697728
(3-aminocyclopentyl)-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 119789024
oxolan-3-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851976
1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82096690

Frequently Asked Questions

What is the IUPAC name of [(2R)-6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-oxolan-3-yl]methanone?
The IUPAC name of [(2R)-6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-oxolan-3-yl]methanone (CID 99843595) is [(2R)-6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-oxolan-3-yl]methanone.
What is the SMILES notation for [(2R)-6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-oxolan-3-yl]methanone?
The canonical SMILES for [(2R)-6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-oxolan-3-yl]methanone is C[C@@H]1CN(C(=O)[C@@H]2CCOC2)c2cc(Br)ccc2O1.
What is the InChIKey of [(2R)-6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-oxolan-3-yl]methanone?
The InChIKey is QJKXQRRYONXXOI-NXEZZACHSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9-7-16(14(17)10-4-5-18-8-10)12-6-11(15)2-3-13(12)19-9/h2-3,6,9-10H,4-5,7-8H2,1H3/t9-,10-/m1/s1.
What are the key properties of [(2R)-6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-oxolan-3-yl]methanone?
[(2R)-6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-oxolan-3-yl]methanone has a molecular weight of 326.19 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-oxolan-3-yl]methanone is sourced from PubChem (CID 99843595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).