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

C15H17F2N3O2 — CID 135382861

IUPAC4-[2-(difluoromethyl)-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCCC(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C(F)F
InChIInChI=1S/C15H17F2N3O2/c1-3-15(2,13(16)17)14(21)20-4-5-22-12-10(6-18)7-19-8-11(12)9-20/h7-8,13H,3-5,9H2,1-2H3
InChIKeyIRZVLAIATOHXQN-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.36
Rot. Bonds3

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

4-[2-(difluoromethyl)-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 135382861) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-[2-(difluoromethyl)-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID135382861
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name4-[2-(difluoromethyl)-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCCC(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C(F)F
InChIInChI=1S/C15H17F2N3O2/c1-3-15(2,13(16)17)14(21)20-4-5-22-12-10(6-18)7-19-8-11(12)9-20/h7-8,13H,3-5,9H2,1-2H3
InChIKeyIRZVLAIATOHXQN-UHFFFAOYSA-N
XLogP2.36
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 4-[2-(difluoromethyl)-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 135382861) is 4-[2-(difluoromethyl)-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for 4-[2-(difluoromethyl)-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 4-[2-(difluoromethyl)-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is CCC(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C(F)F.
What is the InChIKey of 4-[2-(difluoromethyl)-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is IRZVLAIATOHXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-3-15(2,13(16)17)14(21)20-4-5-22-12-10(6-18)7-19-8-11(12)9-20/h7-8,13H,3-5,9H2,1-2H3.
What are the key properties of 4-[2-(difluoromethyl)-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
4-[2-(difluoromethyl)-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 309.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)-2-methylbutanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 135382861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).