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

C15H18FN3O2 — CID 135382213

IUPAC4-(3-fluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCC(F)C(C)(C)C(=O)N1CCOc2c(C#N)cncc2C1
InChIInChI=1S/C15H18FN3O2/c1-10(16)15(2,3)14(20)19-4-5-21-13-11(6-17)7-18-8-12(13)9-19/h7-8,10H,4-5,9H2,1-3H3
InChIKeyWBSSTNWVPLBTLX-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.06
Rot. Bonds2

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

4-(3-fluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 135382213) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-(3-fluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-(3-fluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID135382213
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name4-(3-fluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCC(F)C(C)(C)C(=O)N1CCOc2c(C#N)cncc2C1
InChIInChI=1S/C15H18FN3O2/c1-10(16)15(2,3)14(20)19-4-5-21-13-11(6-17)7-18-8-12(13)9-19/h7-8,10H,4-5,9H2,1-3H3
InChIKeyWBSSTNWVPLBTLX-UHFFFAOYSA-N
XLogP2.06
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 4-(3-fluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 135382213) is 4-(3-fluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for 4-(3-fluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 4-(3-fluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is CC(F)C(C)(C)C(=O)N1CCOc2c(C#N)cncc2C1.
What is the InChIKey of 4-(3-fluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is WBSSTNWVPLBTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-10(16)15(2,3)14(20)19-4-5-21-13-11(6-17)7-18-8-12(13)9-19/h7-8,10H,4-5,9H2,1-3H3.
What are the key properties of 4-(3-fluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
4-(3-fluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 291.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2,2-dimethylbutanoyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 135382213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).