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

C15H19N3O2 — CID 146443060

IUPAC(3R)-4-(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
InChIInChI=1S/C15H19N3O2/c1-10-9-20-13-11(5-16)6-17-7-12(13)8-18(10)14(19)15(2,3)4/h6-7,10H,8-9H2,1-4H3/t10-/m1/s1
InChIKeyYNSFMROFUQWFCE-SNVBAGLBSA-N
MW273.34 g/mol
LogP2.11
Rot. Bonds

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

(3R)-4-(2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 146443060) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (3R)-4-(2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name(3R)-4-(2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID146443060
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(3R)-4-(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
InChIInChI=1S/C15H19N3O2/c1-10-9-20-13-11(5-16)6-17-7-12(13)8-18(10)14(19)15(2,3)4/h6-7,10H,8-9H2,1-4H3/t10-/m1/s1
InChIKeyYNSFMROFUQWFCE-SNVBAGLBSA-N
XLogP2.11
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of (3R)-4-(2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 146443060) is (3R)-4-(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-(2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for (3R)-4-(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.
What is the InChIKey of (3R)-4-(2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is YNSFMROFUQWFCE-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-9-20-13-11(5-16)6-17-7-12(13)8-18(10)14(19)15(2,3)4/h6-7,10H,8-9H2,1-4H3/t10-/m1/s1.
What are the key properties of (3R)-4-(2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
(3R)-4-(2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 273.34 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 146443060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).