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

C14H16FN3O2 — CID 142475868

IUPAC4-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile
SMILESCC(C)(CC#N)C(=O)N1CCOc2c(F)cncc2C1
InChIInChI=1S/C14H16FN3O2/c1-14(2,3-4-16)13(19)18-5-6-20-12-10(9-18)7-17-8-11(12)15/h7-8H,3,5-6,9H2,1-2H3
InChIKeyVZGGRGPRHKBFNQ-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.88
Rot. Bonds2

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

4-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile (PubChem CID 142475868) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile
PubChem CID142475868
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name4-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile
SMILESCC(C)(CC#N)C(=O)N1CCOc2c(F)cncc2C1
InChIInChI=1S/C14H16FN3O2/c1-14(2,3-4-16)13(19)18-5-6-20-12-10(9-18)7-17-8-11(12)15/h7-8H,3,5-6,9H2,1-2H3
InChIKeyVZGGRGPRHKBFNQ-UHFFFAOYSA-N
XLogP1.88
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile?
The IUPAC name of 4-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile (CID 142475868) is 4-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile.
What is the SMILES notation for 4-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile?
The canonical SMILES for 4-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile is CC(C)(CC#N)C(=O)N1CCOc2c(F)cncc2C1.
What is the InChIKey of 4-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile?
The InChIKey is VZGGRGPRHKBFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-14(2,3-4-16)13(19)18-5-6-20-12-10(9-18)7-17-8-11(12)15/h7-8H,3,5-6,9H2,1-2H3.
What are the key properties of 4-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile?
4-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile has a molecular weight of 277.30 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-3,3-dimethyl-4-oxobutanenitrile is sourced from PubChem (CID 142475868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).