tert-butyl-[[(1S)-7-fluoro-1-[2-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium

C24H30FN3O6S — CID 175372756

About tert-butyl-[[(1S)-7-fluoro-1-[2-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium

tert-butyl-[[(1S)-7-fluoro-1-[2-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium (PubChem CID 175372756) has the molecular formula C24H30FN3O6S and a molecular weight of 507.58 g/mol. Its IUPAC name is tert-butyl-[[(1S)-7-fluoro-1-[2-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[(1S)-7-fluoro-1-[2-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium
• PubChem CID: 175372756
• Molecular Formula: C24H30FN3O6S
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.18
• IUPAC Name: tert-butyl-[[(1S)-7-fluoro-1-[2-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium
• SMILES: CC(C)(C)[S+]([O-])N[C@]1(CC(=O)C2C(=O)NC(=O)N(C3CCOCC3)C2=O)CCc2cccc(F)c21
• InChI: InChI=1S/C24H30FN3O6S/c1-23(2,3)35(33)27-24(10-7-14-5-4-6-16(25)19(14)24)13-17(29)18-20(30)26-22(32)28(21(18)31)15-8-11-34-12-9-15/h4-6,15,18,27H,7-13H2,1-3H3,(H,26,30,32)/t18?,24-,35?/m0/s1
• InChIKey: DENIBNRVFWOUTQ-TUQQGAQGSA-N
• XLogP: 1.85
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S)-7-fluoro-1-[2-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[(1S)-7-fluoro-1-[2-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium (CID 175372756) is tert-butyl-[[(1S)-7-fluoro-1-[2-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[(1S)-7-fluoro-1-[2-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[(1S)-7-fluoro-1-[2-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@]1(CC(=O)C2C(=O)NC(=O)N(C3CCOCC3)C2=O)CCc2cccc(F)c21.

What is the InChIKey of tert-butyl-[[(1S)-7-fluoro-1-[2-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium?

The InChIKey is DENIBNRVFWOUTQ-TUQQGAQGSA-N. The full InChI is InChI=1S/C24H30FN3O6S/c1-23(2,3)35(33)27-24(10-7-14-5-4-6-16(25)19(14)24)13-17(29)18-20(30)26-22(32)28(21(18)31)15-8-11-34-12-9-15/h4-6,15,18,27H,7-13H2,1-3H3,(H,26,30,32)/t18?,24-,35?/m0/s1.

What are the key properties of tert-butyl-[[(1S)-7-fluoro-1-[2-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium?

tert-butyl-[[(1S)-7-fluoro-1-[2-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium has a molecular weight of 507.58 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(1S)-7-fluoro-1-[2-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium is sourced from PubChem (CID 175372756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).