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

C15H18FN3O2 — CID 146443092

IUPAC(3R)-4-(3-fluoro-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)CF
InChIInChI=1S/C15H18FN3O2/c1-10-8-21-13-11(4-17)5-18-6-12(13)7-19(10)14(20)15(2,3)9-16/h5-6,10H,7-9H2,1-3H3/t10-/m1/s1
InChIKeyJFRVGTIVMGOYRH-SNVBAGLBSA-N
MW291.33 g/mol
LogP2.06
Rot. Bonds2

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

(3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 146443092) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is (3R)-4-(3-fluoro-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-fluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID146443092
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name(3R)-4-(3-fluoro-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)CF
InChIInChI=1S/C15H18FN3O2/c1-10-8-21-13-11(4-17)5-18-6-12(13)7-19(10)14(20)15(2,3)9-16/h5-6,10H,7-9H2,1-3H3/t10-/m1/s1
InChIKeyJFRVGTIVMGOYRH-SNVBAGLBSA-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 (3R)-4-(3-fluoro-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-fluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 146443092) is (3R)-4-(3-fluoro-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-fluoro-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-fluoro-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)CF.
What is the InChIKey of (3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is JFRVGTIVMGOYRH-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-10-8-21-13-11(4-17)5-18-6-12(13)7-19(10)14(20)15(2,3)9-16/h5-6,10H,7-9H2,1-3H3/t10-/m1/s1.
What are the key properties of (3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
(3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methyl-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 (3R)-4-(3-fluoro-2,2-dimethylpropanoyl)-3-methyl-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 146443092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).