3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one

C13H14F4N2O2 — CID 142476004

IUPAC3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CCOc2c(F)cncc2C1)C(F)(F)F
InChIInChI=1S/C13H14F4N2O2/c1-12(2,13(15,16)17)11(20)19-3-4-21-10-8(7-19)5-18-6-9(10)14/h5-6H,3-4,7H2,1-2H3
InChIKeyHABXNEOOIIMTND-UHFFFAOYSA-N
MW306.26 g/mol
LogP2.53
Rot. Bonds1

About 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one

3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one (PubChem CID 142476004) has the molecular formula C13H14F4N2O2 and a molecular weight of 306.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one
PubChem CID142476004
Molecular FormulaC13H14F4N2O2
Molecular Weight306.26 g/mol
Exact Mass306.10
IUPAC Name3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CCOc2c(F)cncc2C1)C(F)(F)F
InChIInChI=1S/C13H14F4N2O2/c1-12(2,13(15,16)17)11(20)19-3-4-21-10-8(7-19)5-18-6-9(10)14/h5-6H,3-4,7H2,1-2H3
InChIKeyHABXNEOOIIMTND-UHFFFAOYSA-N
XLogP2.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one (CID 142476004) is 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one is CC(C)(C(=O)N1CCOc2c(F)cncc2C1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one?
The InChIKey is HABXNEOOIIMTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O2/c1-12(2,13(15,16)17)11(20)19-3-4-21-10-8(7-19)5-18-6-9(10)14/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one?
3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one has a molecular weight of 306.26 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 142476004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).