4-(4,4,4-trifluoro-2-methylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

C14H14F3N3O2 — CID 142475860

IUPAC4-(4,4,4-trifluoro-2-methylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCC(CC(F)(F)F)C(=O)N1CCOc2c(C#N)cncc2C1
InChIInChI=1S/C14H14F3N3O2/c1-9(4-14(15,16)17)13(21)20-2-3-22-12-10(5-18)6-19-7-11(12)8-20/h6-7,9H,2-4,8H2,1H3
InChIKeyHNAKUCUGPIVFST-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.26
Rot. Bonds2

About 4-(4,4,4-trifluoro-2-methylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

4-(4,4,4-trifluoro-2-methylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 142475860) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 4-(4,4,4-trifluoro-2-methylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-(4,4,4-trifluoro-2-methylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID142475860
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name4-(4,4,4-trifluoro-2-methylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCC(CC(F)(F)F)C(=O)N1CCOc2c(C#N)cncc2C1
InChIInChI=1S/C14H14F3N3O2/c1-9(4-14(15,16)17)13(21)20-2-3-22-12-10(5-18)6-19-7-11(12)8-20/h6-7,9H,2-4,8H2,1H3
InChIKeyHNAKUCUGPIVFST-UHFFFAOYSA-N
XLogP2.26
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluoro-2-methylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 4-(4,4,4-trifluoro-2-methylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 142475860) is 4-(4,4,4-trifluoro-2-methylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for 4-(4,4,4-trifluoro-2-methylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 4-(4,4,4-trifluoro-2-methylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is CC(CC(F)(F)F)C(=O)N1CCOc2c(C#N)cncc2C1.
What is the InChIKey of 4-(4,4,4-trifluoro-2-methylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is HNAKUCUGPIVFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-9(4-14(15,16)17)13(21)20-2-3-22-12-10(5-18)6-19-7-11(12)8-20/h6-7,9H,2-4,8H2,1H3.
What are the key properties of 4-(4,4,4-trifluoro-2-methylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
4-(4,4,4-trifluoro-2-methylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 313.28 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluoro-2-methylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 142475860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).