(13aS)-9-bromo-10-chloro-8-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one

C18H23BrClFN2O4 — CID 170128555

IUPAC(13aS)-9-bromo-10-chloro-8-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one
SMILESCC(C)(C)OC(O)N1CCN2C(=O)c3cc(F)c(Br)c(Cl)c3OCC[C@H]2C1
InChIInChI=1S/C18H23BrClFN2O4/c1-18(2,3)27-17(25)22-5-6-23-10(9-22)4-7-26-15-11(16(23)24)8-12(21)13(19)14(15)20/h8,10,17,25H,4-7,9H2,1-3H3/t10-,17?/m0/s1
InChIKeyHCLZAEIRARVBBP-YOZOHBORSA-N
MW465.75 g/mol
LogP3.24
Rot. Bonds2

About (13aS)-9-bromo-10-chloro-8-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one

(13aS)-9-bromo-10-chloro-8-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one (PubChem CID 170128555) has the molecular formula C18H23BrClFN2O4 and a molecular weight of 465.75 g/mol. Its IUPAC name is (13aS)-9-bromo-10-chloro-8-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one.

Molecular Properties

Compound Name(13aS)-9-bromo-10-chloro-8-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one
PubChem CID170128555
Molecular FormulaC18H23BrClFN2O4
Molecular Weight465.75 g/mol
Exact Mass464.05
IUPAC Name(13aS)-9-bromo-10-chloro-8-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one
SMILESCC(C)(C)OC(O)N1CCN2C(=O)c3cc(F)c(Br)c(Cl)c3OCC[C@H]2C1
InChIInChI=1S/C18H23BrClFN2O4/c1-18(2,3)27-17(25)22-5-6-23-10(9-22)4-7-26-15-11(16(23)24)8-12(21)13(19)14(15)20/h8,10,17,25H,4-7,9H2,1-3H3/t10-,17?/m0/s1
InChIKeyHCLZAEIRARVBBP-YOZOHBORSA-N
XLogP3.24
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.75
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (13aS)-9-bromo-10-chloro-8-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one?
The IUPAC name of (13aS)-9-bromo-10-chloro-8-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one (CID 170128555) is (13aS)-9-bromo-10-chloro-8-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one.
What is the SMILES notation for (13aS)-9-bromo-10-chloro-8-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one?
The canonical SMILES for (13aS)-9-bromo-10-chloro-8-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one is CC(C)(C)OC(O)N1CCN2C(=O)c3cc(F)c(Br)c(Cl)c3OCC[C@H]2C1.
What is the InChIKey of (13aS)-9-bromo-10-chloro-8-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one?
The InChIKey is HCLZAEIRARVBBP-YOZOHBORSA-N. The full InChI is InChI=1S/C18H23BrClFN2O4/c1-18(2,3)27-17(25)22-5-6-23-10(9-22)4-7-26-15-11(16(23)24)8-12(21)13(19)14(15)20/h8,10,17,25H,4-7,9H2,1-3H3/t10-,17?/m0/s1.
What are the key properties of (13aS)-9-bromo-10-chloro-8-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one?
(13aS)-9-bromo-10-chloro-8-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one has a molecular weight of 465.75 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-9-bromo-10-chloro-8-fluoro-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-6-one is sourced from PubChem (CID 170128555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).