4-[(13aS)-10-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile

C30H30F2N4O3S — CID 177366425

About 4-[(13aS)-10-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile

4-[(13aS)-10-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile (PubChem CID 177366425) has the molecular formula C30H30F2N4O3S and a molecular weight of 564.66 g/mol. Its IUPAC name is 4-[(13aS)-10-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(13aS)-10-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile
• PubChem CID: 177366425
• Molecular Formula: C30H30F2N4O3S
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.20
• IUPAC Name: 4-[(13aS)-10-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCN2C(=O)c3cc(F)c(-c4ccc(F)c5sc(NC(C)C)c(C#N)c45)c(CC)c3OCC[C@H]2C1
• InChI: InChI=1S/C30H30F2N4O3S/c1-5-18-25(19-7-8-22(31)28-26(19)21(14-33)29(40-28)34-16(3)4)23(32)13-20-27(18)39-12-9-17-15-35(24(37)6-2)10-11-36(17)30(20)38/h6-8,13,16-17,34H,2,5,9-12,15H2,1,3-4H3/t17-/m0/s1
• InChIKey: SMPJMXQYZIMGNG-KRWDZBQOSA-N
• XLogP: 5.72
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	5.72
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-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile?

The IUPAC name of 4-[(13aS)-10-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile (CID 177366425) is 4-[(13aS)-10-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 4-[(13aS)-10-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 4-[(13aS)-10-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCN2C(=O)c3cc(F)c(-c4ccc(F)c5sc(NC(C)C)c(C#N)c45)c(CC)c3OCC[C@H]2C1.

What is the InChIKey of 4-[(13aS)-10-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile?

The InChIKey is SMPJMXQYZIMGNG-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H30F2N4O3S/c1-5-18-25(19-7-8-22(31)28-26(19)21(14-33)29(40-28)34-16(3)4)23(32)13-20-27(18)39-12-9-17-15-35(24(37)6-2)10-11-36(17)30(20)38/h6-8,13,16-17,34H,2,5,9-12,15H2,1,3-4H3/t17-/m0/s1.

What are the key properties of 4-[(13aS)-10-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile?

4-[(13aS)-10-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile has a molecular weight of 564.66 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(13aS)-10-ethyl-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-7-fluoro-2-(propan-2-ylamino)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177366425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).