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

C13H17FN2O2 — CID 142476015

IUPAC1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCOc2c(F)cncc2C1
InChIInChI=1S/C13H17FN2O2/c1-13(2,3)12(17)16-4-5-18-11-9(8-16)6-15-7-10(11)14/h6-7H,4-5,8H2,1-3H3
InChIKeyCGQFOLDYBPMTPT-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.99
Rot. Bonds

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

1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one (PubChem CID 142476015) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one
PubChem CID142476015
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCOc2c(F)cncc2C1
InChIInChI=1S/C13H17FN2O2/c1-13(2,3)12(17)16-4-5-18-11-9(8-16)6-15-7-10(11)14/h6-7H,4-5,8H2,1-3H3
InChIKeyCGQFOLDYBPMTPT-UHFFFAOYSA-N
XLogP1.99
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 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 1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one (CID 142476015) is 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 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 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)C(=O)N1CCOc2c(F)cncc2C1.
What is the InChIKey of 1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one?
The InChIKey is CGQFOLDYBPMTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-13(2,3)12(17)16-4-5-18-11-9(8-16)6-15-7-10(11)14/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one?
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 252.29 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 142476015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).