[4-[(13aS)-7-butoxy-10-chloro-8-fluoro-6-oxo-2,3,4,12,13,13a-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-methylidyneazanium

C27H24ClF2N4O3S+ — CID 177352239

About [4-[(13aS)-7-butoxy-10-chloro-8-fluoro-6-oxo-2,3,4,12,13,13a-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-methylidyneazanium

[4-[(13aS)-7-butoxy-10-chloro-8-fluoro-6-oxo-2,3,4,12,13,13a-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-methylidyneazanium (PubChem CID 177352239) has the molecular formula C27H24ClF2N4O3S+ and a molecular weight of 558.03 g/mol. Its IUPAC name is [4-[(13aS)-7-butoxy-10-chloro-8-fluoro-6-oxo-2,3,4,12,13,13a-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-methylidyneazanium.

Molecular Properties

• Compound Name: [4-[(13aS)-7-butoxy-10-chloro-8-fluoro-6-oxo-2,3,4,12,13,13a-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-methylidyneazanium
• PubChem CID: 177352239
• Molecular Formula: C27H24ClF2N4O3S+
• Molecular Weight: 558.03 g/mol
• Exact Mass: 557.12
• IUPAC Name: [4-[(13aS)-7-butoxy-10-chloro-8-fluoro-6-oxo-2,3,4,12,13,13a-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-methylidyneazanium
• SMILES: C#[N+]c1sc2c(F)ccc(-c3c(F)c(OCCCC)c4c(c3Cl)OCC[C@H]3CNCCN3C4=O)c2c1C#N
• InChI: InChI=1S/C27H24ClF2N4O3S/c1-3-4-10-36-24-20-23(37-11-7-14-13-33-8-9-34(14)27(20)35)21(28)19(22(24)30)15-5-6-17(29)25-18(15)16(12-31)26(32-2)38-25/h2,5-6,14,33H,3-4,7-11,13H2,1H3/q+1/t14-/m0/s1
• InChIKey: PIJQGWPJGJXPIS-AWEZNQCLSA-N
• XLogP: 6.34
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.03
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(13aS)-7-butoxy-10-chloro-8-fluoro-6-oxo-2,3,4,12,13,13a-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-methylidyneazanium?

The IUPAC name of [4-[(13aS)-7-butoxy-10-chloro-8-fluoro-6-oxo-2,3,4,12,13,13a-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-methylidyneazanium (CID 177352239) is [4-[(13aS)-7-butoxy-10-chloro-8-fluoro-6-oxo-2,3,4,12,13,13a-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-methylidyneazanium.

What is the SMILES notation for [4-[(13aS)-7-butoxy-10-chloro-8-fluoro-6-oxo-2,3,4,12,13,13a-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-methylidyneazanium?

The canonical SMILES for [4-[(13aS)-7-butoxy-10-chloro-8-fluoro-6-oxo-2,3,4,12,13,13a-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-methylidyneazanium is C#[N+]c1sc2c(F)ccc(-c3c(F)c(OCCCC)c4c(c3Cl)OCC[C@H]3CNCCN3C4=O)c2c1C#N.

What is the InChIKey of [4-[(13aS)-7-butoxy-10-chloro-8-fluoro-6-oxo-2,3,4,12,13,13a-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-methylidyneazanium?

The InChIKey is PIJQGWPJGJXPIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H24ClF2N4O3S/c1-3-4-10-36-24-20-23(37-11-7-14-13-33-8-9-34(14)27(20)35)21(28)19(22(24)30)15-5-6-17(29)25-18(15)16(12-31)26(32-2)38-25/h2,5-6,14,33H,3-4,7-11,13H2,1H3/q+1/t14-/m0/s1.

What are the key properties of [4-[(13aS)-7-butoxy-10-chloro-8-fluoro-6-oxo-2,3,4,12,13,13a-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-methylidyneazanium?

[4-[(13aS)-7-butoxy-10-chloro-8-fluoro-6-oxo-2,3,4,12,13,13a-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-methylidyneazanium has a molecular weight of 558.03 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(13aS)-7-butoxy-10-chloro-8-fluoro-6-oxo-2,3,4,12,13,13a-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-methylidyneazanium is sourced from PubChem (CID 177352239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).