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

C15H17F2N3O2 — CID 142476005

IUPAC4-(3,3-difluoro-2,2-dimethylpropanoyl)-8-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCc1ncc2c(c1C#N)OCCN(C(=O)C(C)(C)C(F)F)C2
InChIInChI=1S/C15H17F2N3O2/c1-9-11(6-18)12-10(7-19-9)8-20(4-5-22-12)14(21)15(2,3)13(16)17/h7,13H,4-5,8H2,1-3H3
InChIKeyNAMNDNVBZKYQEO-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.27
Rot. Bonds2

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

4-(3,3-difluoro-2,2-dimethylpropanoyl)-8-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 142476005) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-(3,3-difluoro-2,2-dimethylpropanoyl)-8-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-(3,3-difluoro-2,2-dimethylpropanoyl)-8-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID142476005
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name4-(3,3-difluoro-2,2-dimethylpropanoyl)-8-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCc1ncc2c(c1C#N)OCCN(C(=O)C(C)(C)C(F)F)C2
InChIInChI=1S/C15H17F2N3O2/c1-9-11(6-18)12-10(7-19-9)8-20(4-5-22-12)14(21)15(2,3)13(16)17/h7,13H,4-5,8H2,1-3H3
InChIKeyNAMNDNVBZKYQEO-UHFFFAOYSA-N
XLogP2.27
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoro-2,2-dimethylpropanoyl)-8-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 4-(3,3-difluoro-2,2-dimethylpropanoyl)-8-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 142476005) is 4-(3,3-difluoro-2,2-dimethylpropanoyl)-8-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for 4-(3,3-difluoro-2,2-dimethylpropanoyl)-8-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 4-(3,3-difluoro-2,2-dimethylpropanoyl)-8-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is Cc1ncc2c(c1C#N)OCCN(C(=O)C(C)(C)C(F)F)C2.
What is the InChIKey of 4-(3,3-difluoro-2,2-dimethylpropanoyl)-8-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is NAMNDNVBZKYQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-9-11(6-18)12-10(7-19-9)8-20(4-5-22-12)14(21)15(2,3)13(16)17/h7,13H,4-5,8H2,1-3H3.
What are the key properties of 4-(3,3-difluoro-2,2-dimethylpropanoyl)-8-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
4-(3,3-difluoro-2,2-dimethylpropanoyl)-8-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 309.32 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoro-2,2-dimethylpropanoyl)-8-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 142476005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).