tert-butyl-[[1-(5-cyclopropyl-2-fluorophenyl)-2-fluoro-3-(2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl)propyl]amino]-oxidosulfanium

C23H31F2N3O4S — CID 175368667

IUPACtert-butyl-[[1-(5-cyclopropyl-2-fluorophenyl)-2-fluoro-3-(2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl)propyl]amino]-oxidosulfanium
SMILESCC(C)N1C(=O)NC(=O)C(CC(F)C(N[S+]([O-])C(C)(C)C)c2cc(C3CC3)ccc2F)C1=O
InChIInChI=1S/C23H31F2N3O4S/c1-12(2)28-21(30)16(20(29)26-22(28)31)11-18(25)19(27-33(32)23(3,4)5)15-10-14(13-6-7-13)8-9-17(15)24/h8-10,12-13,16,18-19,27H,6-7,11H2,1-5H3,(H,26,29,31)
InChIKeyCYZGVHSMJHXHCD-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.63
Rot. Bonds8

About tert-butyl-[[1-(5-cyclopropyl-2-fluorophenyl)-2-fluoro-3-(2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl)propyl]amino]-oxidosulfanium

tert-butyl-[[1-(5-cyclopropyl-2-fluorophenyl)-2-fluoro-3-(2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl)propyl]amino]-oxidosulfanium (PubChem CID 175368667) has the molecular formula C23H31F2N3O4S and a molecular weight of 483.58 g/mol. Its IUPAC name is tert-butyl-[[1-(5-cyclopropyl-2-fluorophenyl)-2-fluoro-3-(2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl)propyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[1-(5-cyclopropyl-2-fluorophenyl)-2-fluoro-3-(2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl)propyl]amino]-oxidosulfanium
PubChem CID175368667
Molecular FormulaC23H31F2N3O4S
Molecular Weight483.58 g/mol
Exact Mass483.20
IUPAC Nametert-butyl-[[1-(5-cyclopropyl-2-fluorophenyl)-2-fluoro-3-(2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl)propyl]amino]-oxidosulfanium
SMILESCC(C)N1C(=O)NC(=O)C(CC(F)C(N[S+]([O-])C(C)(C)C)c2cc(C3CC3)ccc2F)C1=O
InChIInChI=1S/C23H31F2N3O4S/c1-12(2)28-21(30)16(20(29)26-22(28)31)11-18(25)19(27-33(32)23(3,4)5)15-10-14(13-6-7-13)8-9-17(15)24/h8-10,12-13,16,18-19,27H,6-7,11H2,1-5H3,(H,26,29,31)
InChIKeyCYZGVHSMJHXHCD-UHFFFAOYSA-N
XLogP3.63
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-(5-cyclopropyl-2-fluorophenyl)-2-fluoro-3-(2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl)propyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[1-(5-cyclopropyl-2-fluorophenyl)-2-fluoro-3-(2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl)propyl]amino]-oxidosulfanium (CID 175368667) is tert-butyl-[[1-(5-cyclopropyl-2-fluorophenyl)-2-fluoro-3-(2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl)propyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[1-(5-cyclopropyl-2-fluorophenyl)-2-fluoro-3-(2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl)propyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[1-(5-cyclopropyl-2-fluorophenyl)-2-fluoro-3-(2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl)propyl]amino]-oxidosulfanium is CC(C)N1C(=O)NC(=O)C(CC(F)C(N[S+]([O-])C(C)(C)C)c2cc(C3CC3)ccc2F)C1=O.
What is the InChIKey of tert-butyl-[[1-(5-cyclopropyl-2-fluorophenyl)-2-fluoro-3-(2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl)propyl]amino]-oxidosulfanium?
The InChIKey is CYZGVHSMJHXHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N3O4S/c1-12(2)28-21(30)16(20(29)26-22(28)31)11-18(25)19(27-33(32)23(3,4)5)15-10-14(13-6-7-13)8-9-17(15)24/h8-10,12-13,16,18-19,27H,6-7,11H2,1-5H3,(H,26,29,31).
What are the key properties of tert-butyl-[[1-(5-cyclopropyl-2-fluorophenyl)-2-fluoro-3-(2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl)propyl]amino]-oxidosulfanium?
tert-butyl-[[1-(5-cyclopropyl-2-fluorophenyl)-2-fluoro-3-(2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl)propyl]amino]-oxidosulfanium has a molecular weight of 483.58 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-(5-cyclopropyl-2-fluorophenyl)-2-fluoro-3-(2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl)propyl]amino]-oxidosulfanium is sourced from PubChem (CID 175368667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).