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

C18H20F3N3O3 — CID 135382857

IUPAC4-[2-methyl-2-[3-(trifluoromethoxy)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCC(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C1CC(OC(F)(F)F)C1
InChIInChI=1S/C18H20F3N3O3/c1-17(2,13-5-14(6-13)27-18(19,20)21)16(25)24-3-4-26-15-11(7-22)8-23-9-12(15)10-24/h8-9,13-14H,3-6,10H2,1-2H3
InChIKeyDBGUUIUFYGEGBI-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.02
Rot. Bonds3

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

4-[2-methyl-2-[3-(trifluoromethoxy)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 135382857) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 4-[2-methyl-2-[3-(trifluoromethoxy)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-[2-methyl-2-[3-(trifluoromethoxy)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID135382857
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name4-[2-methyl-2-[3-(trifluoromethoxy)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESCC(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C1CC(OC(F)(F)F)C1
InChIInChI=1S/C18H20F3N3O3/c1-17(2,13-5-14(6-13)27-18(19,20)21)16(25)24-3-4-26-15-11(7-22)8-23-9-12(15)10-24/h8-9,13-14H,3-6,10H2,1-2H3
InChIKeyDBGUUIUFYGEGBI-UHFFFAOYSA-N
XLogP3.02
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-2-[3-(trifluoromethoxy)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 4-[2-methyl-2-[3-(trifluoromethoxy)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 135382857) is 4-[2-methyl-2-[3-(trifluoromethoxy)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for 4-[2-methyl-2-[3-(trifluoromethoxy)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 4-[2-methyl-2-[3-(trifluoromethoxy)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is CC(C)(C(=O)N1CCOc2c(C#N)cncc2C1)C1CC(OC(F)(F)F)C1.
What is the InChIKey of 4-[2-methyl-2-[3-(trifluoromethoxy)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is DBGUUIUFYGEGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-17(2,13-5-14(6-13)27-18(19,20)21)16(25)24-3-4-26-15-11(7-22)8-23-9-12(15)10-24/h8-9,13-14H,3-6,10H2,1-2H3.
What are the key properties of 4-[2-methyl-2-[3-(trifluoromethoxy)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
4-[2-methyl-2-[3-(trifluoromethoxy)cyclobutyl]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 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-2-[3-(trifluoromethoxy)cyclobutyl]propanoyl]-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 135382857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).