2-(2,2-difluoroethoxy)-7-(3-fluoro-3-methyloctyl)-1-methyl-5,6,8,9-tetrahydro-2H-pyrido[2,3-d]azepine

C21H35F3N2O — CID 155347200

IUPAC2-(2,2-difluoroethoxy)-7-(3-fluoro-3-methyloctyl)-1-methyl-5,6,8,9-tetrahydro-2H-pyrido[2,3-d]azepine
SMILESCCCCCC(C)(F)CCN1CCC2=C(CC1)N(C)C(OCC(F)F)C=C2
InChIInChI=1S/C21H35F3N2O/c1-4-5-6-11-21(2,24)12-15-26-13-9-17-7-8-20(27-16-19(22)23)25(3)18(17)10-14-26/h7-8,19-20H,4-6,9-16H2,1-3H3
InChIKeyYUSWXVPTRWAIBH-UHFFFAOYSA-N
MW388.52 g/mol
LogP5.14
Rot. Bonds10

About 2-(2,2-difluoroethoxy)-7-(3-fluoro-3-methyloctyl)-1-methyl-5,6,8,9-tetrahydro-2H-pyrido[2,3-d]azepine

2-(2,2-difluoroethoxy)-7-(3-fluoro-3-methyloctyl)-1-methyl-5,6,8,9-tetrahydro-2H-pyrido[2,3-d]azepine (PubChem CID 155347200) has the molecular formula C21H35F3N2O and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-7-(3-fluoro-3-methyloctyl)-1-methyl-5,6,8,9-tetrahydro-2H-pyrido[2,3-d]azepine.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-7-(3-fluoro-3-methyloctyl)-1-methyl-5,6,8,9-tetrahydro-2H-pyrido[2,3-d]azepine
PubChem CID155347200
Molecular FormulaC21H35F3N2O
Molecular Weight388.52 g/mol
Exact Mass388.27
IUPAC Name2-(2,2-difluoroethoxy)-7-(3-fluoro-3-methyloctyl)-1-methyl-5,6,8,9-tetrahydro-2H-pyrido[2,3-d]azepine
SMILESCCCCCC(C)(F)CCN1CCC2=C(CC1)N(C)C(OCC(F)F)C=C2
InChIInChI=1S/C21H35F3N2O/c1-4-5-6-11-21(2,24)12-15-26-13-9-17-7-8-20(27-16-19(22)23)25(3)18(17)10-14-26/h7-8,19-20H,4-6,9-16H2,1-3H3
InChIKeyYUSWXVPTRWAIBH-UHFFFAOYSA-N
XLogP5.14
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-7-(3-fluoro-3-methyloctyl)-1-methyl-5,6,8,9-tetrahydro-2H-pyrido[2,3-d]azepine?
The IUPAC name of 2-(2,2-difluoroethoxy)-7-(3-fluoro-3-methyloctyl)-1-methyl-5,6,8,9-tetrahydro-2H-pyrido[2,3-d]azepine (CID 155347200) is 2-(2,2-difluoroethoxy)-7-(3-fluoro-3-methyloctyl)-1-methyl-5,6,8,9-tetrahydro-2H-pyrido[2,3-d]azepine.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-7-(3-fluoro-3-methyloctyl)-1-methyl-5,6,8,9-tetrahydro-2H-pyrido[2,3-d]azepine?
The canonical SMILES for 2-(2,2-difluoroethoxy)-7-(3-fluoro-3-methyloctyl)-1-methyl-5,6,8,9-tetrahydro-2H-pyrido[2,3-d]azepine is CCCCCC(C)(F)CCN1CCC2=C(CC1)N(C)C(OCC(F)F)C=C2.
What is the InChIKey of 2-(2,2-difluoroethoxy)-7-(3-fluoro-3-methyloctyl)-1-methyl-5,6,8,9-tetrahydro-2H-pyrido[2,3-d]azepine?
The InChIKey is YUSWXVPTRWAIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F3N2O/c1-4-5-6-11-21(2,24)12-15-26-13-9-17-7-8-20(27-16-19(22)23)25(3)18(17)10-14-26/h7-8,19-20H,4-6,9-16H2,1-3H3.
What are the key properties of 2-(2,2-difluoroethoxy)-7-(3-fluoro-3-methyloctyl)-1-methyl-5,6,8,9-tetrahydro-2H-pyrido[2,3-d]azepine?
2-(2,2-difluoroethoxy)-7-(3-fluoro-3-methyloctyl)-1-methyl-5,6,8,9-tetrahydro-2H-pyrido[2,3-d]azepine has a molecular weight of 388.52 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-7-(3-fluoro-3-methyloctyl)-1-methyl-5,6,8,9-tetrahydro-2H-pyrido[2,3-d]azepine is sourced from PubChem (CID 155347200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).