4-(2-cyclopropyl-3,3-difluoro-2-methylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

C16H17F2N3O2 — CID 135382756

IUPAC4-(2-cyclopropyl-3,3-difluoro-2-methylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCC(C(=O)N1CCOc2c(C#N)cncc2C1)(C(F)F)C1CC1
InChIInChI=1S/C16H17F2N3O2/c1-16(14(17)18,12-2-3-12)15(22)21-4-5-23-13-10(6-19)7-20-8-11(13)9-21/h7-8,12,14H,2-5,9H2,1H3
InChIKeyUCTUQYZTGGLSMQ-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.36
Rot. Bonds3

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

4-(2-cyclopropyl-3,3-difluoro-2-methylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 135382756) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-(2-cyclopropyl-3,3-difluoro-2-methylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-(2-cyclopropyl-3,3-difluoro-2-methylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID135382756
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name4-(2-cyclopropyl-3,3-difluoro-2-methylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCC(C(=O)N1CCOc2c(C#N)cncc2C1)(C(F)F)C1CC1
InChIInChI=1S/C16H17F2N3O2/c1-16(14(17)18,12-2-3-12)15(22)21-4-5-23-13-10(6-19)7-20-8-11(13)9-21/h7-8,12,14H,2-5,9H2,1H3
InChIKeyUCTUQYZTGGLSMQ-UHFFFAOYSA-N
XLogP2.36
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
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-cyclopropyl-3,3-difluoro-2-methylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 4-(2-cyclopropyl-3,3-difluoro-2-methylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 135382756) is 4-(2-cyclopropyl-3,3-difluoro-2-methylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for 4-(2-cyclopropyl-3,3-difluoro-2-methylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 4-(2-cyclopropyl-3,3-difluoro-2-methylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is CC(C(=O)N1CCOc2c(C#N)cncc2C1)(C(F)F)C1CC1.
What is the InChIKey of 4-(2-cyclopropyl-3,3-difluoro-2-methylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is UCTUQYZTGGLSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-16(14(17)18,12-2-3-12)15(22)21-4-5-23-13-10(6-19)7-20-8-11(13)9-21/h7-8,12,14H,2-5,9H2,1H3.
What are the key properties of 4-(2-cyclopropyl-3,3-difluoro-2-methylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
4-(2-cyclopropyl-3,3-difluoro-2-methylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 321.33 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-cyclopropyl-3,3-difluoro-2-methylpropanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 135382756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).