8-chloro-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

C14H14ClF2N3O2 — CID 135383166

IUPAC8-chloro-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCC(C)(C(=O)N1CCOc2c(cnc(Cl)c2C#N)C1)C(F)F
InChIInChI=1S/C14H14ClF2N3O2/c1-14(2,12(16)17)13(21)20-3-4-22-10-8(7-20)6-19-11(15)9(10)5-18/h6,12H,3-4,7H2,1-2H3
InChIKeyYHAQSFKRTNICOH-UHFFFAOYSA-N
MW329.73 g/mol
LogP2.62
Rot. Bonds2

About 8-chloro-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

8-chloro-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 135383166) has the molecular formula C14H14ClF2N3O2 and a molecular weight of 329.73 g/mol. Its IUPAC name is 8-chloro-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID135383166
Molecular FormulaC14H14ClF2N3O2
Molecular Weight329.73 g/mol
Exact Mass329.07
IUPAC Name8-chloro-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCC(C)(C(=O)N1CCOc2c(cnc(Cl)c2C#N)C1)C(F)F
InChIInChI=1S/C14H14ClF2N3O2/c1-14(2,12(16)17)13(21)20-3-4-22-10-8(7-20)6-19-11(15)9(10)5-18/h6,12H,3-4,7H2,1-2H3
InChIKeyYHAQSFKRTNICOH-UHFFFAOYSA-N
XLogP2.62
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.73
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 8-chloro-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 135383166) is 8-chloro-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for 8-chloro-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 8-chloro-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is CC(C)(C(=O)N1CCOc2c(cnc(Cl)c2C#N)C1)C(F)F.
What is the InChIKey of 8-chloro-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is YHAQSFKRTNICOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N3O2/c1-14(2,12(16)17)13(21)20-3-4-22-10-8(7-20)6-19-11(15)9(10)5-18/h6,12H,3-4,7H2,1-2H3.
What are the key properties of 8-chloro-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
8-chloro-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 329.73 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 135383166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).