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

C15H17F2N3O2 — CID 146443068

IUPAC(3R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESC[C@@H]1COc2c(C#N)cncc2CN1C(=O)C(C)(C)C(F)F
InChIInChI=1S/C15H17F2N3O2/c1-9-8-22-12-10(4-18)5-19-6-11(12)7-20(9)14(21)15(2,3)13(16)17/h5-6,9,13H,7-8H2,1-3H3/t9-/m1/s1
InChIKeyBASCLMORXIDBHI-SECBINFHSA-N
MW309.32 g/mol
LogP2.35
Rot. Bonds2

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

(3R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 146443068) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is (3R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name(3R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID146443068
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name(3R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESC[C@@H]1COc2c(C#N)cncc2CN1C(=O)C(C)(C)C(F)F
InChIInChI=1S/C15H17F2N3O2/c1-9-8-22-12-10(4-18)5-19-6-11(12)7-20(9)14(21)15(2,3)13(16)17/h5-6,9,13H,7-8H2,1-3H3/t9-/m1/s1
InChIKeyBASCLMORXIDBHI-SECBINFHSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of (3R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 146443068) is (3R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for (3R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for (3R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is C[C@@H]1COc2c(C#N)cncc2CN1C(=O)C(C)(C)C(F)F.
What is the InChIKey of (3R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is BASCLMORXIDBHI-SECBINFHSA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-9-8-22-12-10(4-18)5-19-6-11(12)7-20(9)14(21)15(2,3)13(16)17/h5-6,9,13H,7-8H2,1-3H3/t9-/m1/s1.
What are the key properties of (3R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
(3R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3-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 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 146443068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).