3-tert-butyl-6-ethoxy-5,7-diphenyl-6,7,8,9-tetrahydropyrazino[2,3-b]azepine

C26H31N3O — CID 163464745

IUPAC3-tert-butyl-6-ethoxy-5,7-diphenyl-6,7,8,9-tetrahydropyrazino[2,3-b]azepine
SMILESCCOC1C(c2ccccc2)CCc2ncc(C(C)(C)C)nc2N1c1ccccc1
InChIInChI=1S/C26H31N3O/c1-5-30-25-21(19-12-8-6-9-13-19)16-17-22-24(28-23(18-27-22)26(2,3)4)29(25)20-14-10-7-11-15-20/h6-15,18,21,25H,5,16-17H2,1-4H3
InChIKeyBRONFGQBHNOSQQ-UHFFFAOYSA-N
MW401.55 g/mol
LogP6.00
Rot. Bonds4

About 3-tert-butyl-6-ethoxy-5,7-diphenyl-6,7,8,9-tetrahydropyrazino[2,3-b]azepine

3-tert-butyl-6-ethoxy-5,7-diphenyl-6,7,8,9-tetrahydropyrazino[2,3-b]azepine (PubChem CID 163464745) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 3-tert-butyl-6-ethoxy-5,7-diphenyl-6,7,8,9-tetrahydropyrazino[2,3-b]azepine.

Molecular Properties

Compound Name3-tert-butyl-6-ethoxy-5,7-diphenyl-6,7,8,9-tetrahydropyrazino[2,3-b]azepine
PubChem CID163464745
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name3-tert-butyl-6-ethoxy-5,7-diphenyl-6,7,8,9-tetrahydropyrazino[2,3-b]azepine
SMILESCCOC1C(c2ccccc2)CCc2ncc(C(C)(C)C)nc2N1c1ccccc1
InChIInChI=1S/C26H31N3O/c1-5-30-25-21(19-12-8-6-9-13-19)16-17-22-24(28-23(18-27-22)26(2,3)4)29(25)20-14-10-7-11-15-20/h6-15,18,21,25H,5,16-17H2,1-4H3
InChIKeyBRONFGQBHNOSQQ-UHFFFAOYSA-N
XLogP6.00
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-ethoxy-5,7-diphenyl-6,7,8,9-tetrahydropyrazino[2,3-b]azepine?
The IUPAC name of 3-tert-butyl-6-ethoxy-5,7-diphenyl-6,7,8,9-tetrahydropyrazino[2,3-b]azepine (CID 163464745) is 3-tert-butyl-6-ethoxy-5,7-diphenyl-6,7,8,9-tetrahydropyrazino[2,3-b]azepine.
What is the SMILES notation for 3-tert-butyl-6-ethoxy-5,7-diphenyl-6,7,8,9-tetrahydropyrazino[2,3-b]azepine?
The canonical SMILES for 3-tert-butyl-6-ethoxy-5,7-diphenyl-6,7,8,9-tetrahydropyrazino[2,3-b]azepine is CCOC1C(c2ccccc2)CCc2ncc(C(C)(C)C)nc2N1c1ccccc1.
What is the InChIKey of 3-tert-butyl-6-ethoxy-5,7-diphenyl-6,7,8,9-tetrahydropyrazino[2,3-b]azepine?
The InChIKey is BRONFGQBHNOSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-5-30-25-21(19-12-8-6-9-13-19)16-17-22-24(28-23(18-27-22)26(2,3)4)29(25)20-14-10-7-11-15-20/h6-15,18,21,25H,5,16-17H2,1-4H3.
What are the key properties of 3-tert-butyl-6-ethoxy-5,7-diphenyl-6,7,8,9-tetrahydropyrazino[2,3-b]azepine?
3-tert-butyl-6-ethoxy-5,7-diphenyl-6,7,8,9-tetrahydropyrazino[2,3-b]azepine has a molecular weight of 401.55 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-ethoxy-5,7-diphenyl-6,7,8,9-tetrahydropyrazino[2,3-b]azepine is sourced from PubChem (CID 163464745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).