2-[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C16H21FN2O3 — CID 129421881

IUPAC2-[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESC[C@H]1CN(CC(=O)NC[C@H]2CCCO2)c2ccc(F)cc2O1
InChIInChI=1S/C16H21FN2O3/c1-11-9-19(14-5-4-12(17)7-15(14)22-11)10-16(20)18-8-13-3-2-6-21-13/h4-5,7,11,13H,2-3,6,8-10H2,1H3,(H,18,20)/t11-,13+/m0/s1
InChIKeyDRPNVEMVSABOIZ-WCQYABFASA-N
MW308.35 g/mol
LogP1.71
Rot. Bonds4

About 2-[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 129421881) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID129421881
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name2-[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESC[C@H]1CN(CC(=O)NC[C@H]2CCCO2)c2ccc(F)cc2O1
InChIInChI=1S/C16H21FN2O3/c1-11-9-19(14-5-4-12(17)7-15(14)22-11)10-16(20)18-8-13-3-2-6-21-13/h4-5,7,11,13H,2-3,6,8-10H2,1H3,(H,18,20)/t11-,13+/m0/s1
InChIKeyDRPNVEMVSABOIZ-WCQYABFASA-N
XLogP1.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 71999678
2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 82025146
N-(1,3-benzodioxol-5-yl)-2-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetamide
CID 102558213
2-(N-acetyl-3-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113177577
2-(N-ethyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 78826010
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 31883592
1-(2,4-difluorophenyl)-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113190639
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
6-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 4767953
2-(2-methyl-5-phenylmorpholin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 146129636
2-(7-fluoro-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 75431188
5-fluoro-2-iodo-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 95155012

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 129421881) is 2-[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is C[C@H]1CN(CC(=O)NC[C@H]2CCCO2)c2ccc(F)cc2O1.
What is the InChIKey of 2-[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is DRPNVEMVSABOIZ-WCQYABFASA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-11-9-19(14-5-4-12(17)7-15(14)22-11)10-16(20)18-8-13-3-2-6-21-13/h4-5,7,11,13H,2-3,6,8-10H2,1H3,(H,18,20)/t11-,13+/m0/s1.
What are the key properties of 2-[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 308.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 129421881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).