4-[2-methyl-2-[2-(trifluoromethoxymethyl)cyclopropyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

C18H20F3N3O3 — CID 142476045

IUPAC4-[2-methyl-2-[2-(trifluoromethoxymethyl)cyclopropyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCC(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C1CC1COC(F)(F)F
InChIInChI=1S/C18H20F3N3O3/c1-17(2,14-5-11(14)10-27-18(19,20)21)16(25)24-3-4-26-15-12(6-22)7-23-8-13(15)9-24/h7-8,11,14H,3-5,9-10H2,1-2H3
InChIKeyVKALRSRKZLCJHS-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.87
Rot. Bonds4

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

4-[2-methyl-2-[2-(trifluoromethoxymethyl)cyclopropyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 142476045) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 4-[2-methyl-2-[2-(trifluoromethoxymethyl)cyclopropyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-[2-methyl-2-[2-(trifluoromethoxymethyl)cyclopropyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID142476045
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name4-[2-methyl-2-[2-(trifluoromethoxymethyl)cyclopropyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCC(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C1CC1COC(F)(F)F
InChIInChI=1S/C18H20F3N3O3/c1-17(2,14-5-11(14)10-27-18(19,20)21)16(25)24-3-4-26-15-12(6-22)7-23-8-13(15)9-24/h7-8,11,14H,3-5,9-10H2,1-2H3
InChIKeyVKALRSRKZLCJHS-UHFFFAOYSA-N
XLogP2.87
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-methyl-2-[2-(trifluoromethoxymethyl)cyclopropyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-2-[2-(trifluoromethoxymethyl)cyclopropyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 4-[2-methyl-2-[2-(trifluoromethoxymethyl)cyclopropyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 142476045) is 4-[2-methyl-2-[2-(trifluoromethoxymethyl)cyclopropyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for 4-[2-methyl-2-[2-(trifluoromethoxymethyl)cyclopropyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 4-[2-methyl-2-[2-(trifluoromethoxymethyl)cyclopropyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is CC(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C1CC1COC(F)(F)F.
What is the InChIKey of 4-[2-methyl-2-[2-(trifluoromethoxymethyl)cyclopropyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is VKALRSRKZLCJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-17(2,14-5-11(14)10-27-18(19,20)21)16(25)24-3-4-26-15-12(6-22)7-23-8-13(15)9-24/h7-8,11,14H,3-5,9-10H2,1-2H3.
What are the key properties of 4-[2-methyl-2-[2-(trifluoromethoxymethyl)cyclopropyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
4-[2-methyl-2-[2-(trifluoromethoxymethyl)cyclopropyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 383.37 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-2-[2-(trifluoromethoxymethyl)cyclopropyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 142476045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).