(4aS)-8-thiophen-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine;phenylboronic acid

C22H25BN2O3S — CID 157432923

IUPAC(4aS)-8-thiophen-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine;phenylboronic acid
SMILESOB(O)c1ccccc1.c1cc(-c2ccsc2)c2c(c1)N1CCNC[C@@H]1CCO2
InChIInChI=1S/C16H18N2OS.C6H7BO2/c1-2-14(12-5-9-20-11-12)16-15(3-1)18-7-6-17-10-13(18)4-8-19-16;8-7(9)6-4-2-1-3-5-6/h1-3,5,9,11,13,17H,4,6-8,10H2;1-5,8-9H/t13-;/m0./s1
InChIKeyBQTJOVXVGRGURE-ZOWNYOTGSA-N
MW408.33 g/mol
LogP2.34
Rot. Bonds2

About (4aS)-8-thiophen-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine;phenylboronic acid

(4aS)-8-thiophen-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine;phenylboronic acid (PubChem CID 157432923) has the molecular formula C22H25BN2O3S and a molecular weight of 408.33 g/mol. Its IUPAC name is (4aS)-8-thiophen-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine;phenylboronic acid.

Molecular Properties

Compound Name(4aS)-8-thiophen-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine;phenylboronic acid
PubChem CID157432923
Molecular FormulaC22H25BN2O3S
Molecular Weight408.33 g/mol
Exact Mass408.17
IUPAC Name(4aS)-8-thiophen-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine;phenylboronic acid
SMILESOB(O)c1ccccc1.c1cc(-c2ccsc2)c2c(c1)N1CCNC[C@@H]1CCO2
InChIInChI=1S/C16H18N2OS.C6H7BO2/c1-2-14(12-5-9-20-11-12)16-15(3-1)18-7-6-17-10-13(18)4-8-19-16;8-7(9)6-4-2-1-3-5-6/h1-3,5,9,11,13,17H,4,6-8,10H2;1-5,8-9H/t13-;/m0./s1
InChIKeyBQTJOVXVGRGURE-ZOWNYOTGSA-N
XLogP2.34
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS)-8-thiophen-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine;phenylboronic acid?
The IUPAC name of (4aS)-8-thiophen-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine;phenylboronic acid (CID 157432923) is (4aS)-8-thiophen-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine;phenylboronic acid.
What is the SMILES notation for (4aS)-8-thiophen-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine;phenylboronic acid?
The canonical SMILES for (4aS)-8-thiophen-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine;phenylboronic acid is OB(O)c1ccccc1.c1cc(-c2ccsc2)c2c(c1)N1CCNC[C@@H]1CCO2.
What is the InChIKey of (4aS)-8-thiophen-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine;phenylboronic acid?
The InChIKey is BQTJOVXVGRGURE-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H18N2OS.C6H7BO2/c1-2-14(12-5-9-20-11-12)16-15(3-1)18-7-6-17-10-13(18)4-8-19-16;8-7(9)6-4-2-1-3-5-6/h1-3,5,9,11,13,17H,4,6-8,10H2;1-5,8-9H/t13-;/m0./s1.
What are the key properties of (4aS)-8-thiophen-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine;phenylboronic acid?
(4aS)-8-thiophen-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine;phenylboronic acid has a molecular weight of 408.33 g/mol, XLogP of 2.34, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-8-thiophen-3-yl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine;phenylboronic acid is sourced from PubChem (CID 157432923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).