4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-5,6-dihydro-1-benzothiophene-3-carbonitrile

C25H22ClFN4O3S — CID 176828237

About 4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-5,6-dihydro-1-benzothiophene-3-carbonitrile

4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-5,6-dihydro-1-benzothiophene-3-carbonitrile (PubChem CID 176828237) has the molecular formula C25H22ClFN4O3S and a molecular weight of 512.99 g/mol. Its IUPAC name is 4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-5,6-dihydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-5,6-dihydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 176828237
• Molecular Formula: C25H22ClFN4O3S
• Molecular Weight: 512.99 g/mol
• Exact Mass: 512.11
• IUPAC Name: 4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-5,6-dihydro-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCN2C(=O)c3cc(F)c(C4=c5c(C#N)c(N)sc5=CCC4)c(Cl)c3OCC[C@H]2C1
• InChI: InChI=1S/C25H22ClFN4O3S/c1-2-19(32)30-7-8-31-13(12-30)6-9-34-23-15(25(31)33)10-17(27)21(22(23)26)14-4-3-5-18-20(14)16(11-28)24(29)35-18/h2,5,10,13H,1,3-4,6-9,12,29H2/t13-/m0/s1
• InChIKey: RLRSEBQGEXTBOP-ZDUSSCGKSA-N
• XLogP: 2.39
• TPSA: 99.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.99
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-5,6-dihydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-5,6-dihydro-1-benzothiophene-3-carbonitrile (CID 176828237) is 4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-5,6-dihydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-5,6-dihydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-5,6-dihydro-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCN2C(=O)c3cc(F)c(C4=c5c(C#N)c(N)sc5=CCC4)c(Cl)c3OCC[C@H]2C1.

What is the InChIKey of 4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-5,6-dihydro-1-benzothiophene-3-carbonitrile?

The InChIKey is RLRSEBQGEXTBOP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H22ClFN4O3S/c1-2-19(32)30-7-8-31-13(12-30)6-9-34-23-15(25(31)33)10-17(27)21(22(23)26)14-4-3-5-18-20(14)16(11-28)24(29)35-18/h2,5,10,13H,1,3-4,6-9,12,29H2/t13-/m0/s1.

What are the key properties of 4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-5,6-dihydro-1-benzothiophene-3-carbonitrile?

4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-5,6-dihydro-1-benzothiophene-3-carbonitrile has a molecular weight of 512.99 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-5,6-dihydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176828237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).