tert-butyl-[1-[3-cyclopropyl-6-fluoro-2-(oxan-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium

C22H28FN3O3S — CID 175998948

IUPACtert-butyl-[1-[3-cyclopropyl-6-fluoro-2-(oxan-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(F)cc2c(=O)n(C3CC3)c(C3CCCOC3)nc12
InChIInChI=1S/C22H28FN3O3S/c1-13(25-30(28)22(2,3)4)17-10-15(23)11-18-19(17)24-20(14-6-5-9-29-12-14)26(21(18)27)16-7-8-16/h10-11,14,16H,5-9,12H2,1-4H3
InChIKeyVKFCJGNIBFFOKO-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl-[1-[3-cyclopropyl-6-fluoro-2-(oxan-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium

tert-butyl-[1-[3-cyclopropyl-6-fluoro-2-(oxan-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium (PubChem CID 175998948) has the molecular formula C22H28FN3O3S and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl-[1-[3-cyclopropyl-6-fluoro-2-(oxan-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[3-cyclopropyl-6-fluoro-2-(oxan-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
PubChem CID175998948
Molecular FormulaC22H28FN3O3S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Nametert-butyl-[1-[3-cyclopropyl-6-fluoro-2-(oxan-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1cc(F)cc2c(=O)n(C3CC3)c(C3CCCOC3)nc12
InChIInChI=1S/C22H28FN3O3S/c1-13(25-30(28)22(2,3)4)17-10-15(23)11-18-19(17)24-20(14-6-5-9-29-12-14)26(21(18)27)16-7-8-16/h10-11,14,16H,5-9,12H2,1-4H3
InChIKeyVKFCJGNIBFFOKO-UHFFFAOYSA-N
XLogP4.04
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-cyclopropyl-6-fluoro-2-(oxan-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[3-cyclopropyl-6-fluoro-2-(oxan-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium (CID 175998948) is tert-butyl-[1-[3-cyclopropyl-6-fluoro-2-(oxan-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[3-cyclopropyl-6-fluoro-2-(oxan-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[3-cyclopropyl-6-fluoro-2-(oxan-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium is CC(=N[S+]([O-])C(C)(C)C)c1cc(F)cc2c(=O)n(C3CC3)c(C3CCCOC3)nc12.
What is the InChIKey of tert-butyl-[1-[3-cyclopropyl-6-fluoro-2-(oxan-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The InChIKey is VKFCJGNIBFFOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3S/c1-13(25-30(28)22(2,3)4)17-10-15(23)11-18-19(17)24-20(14-6-5-9-29-12-14)26(21(18)27)16-7-8-16/h10-11,14,16H,5-9,12H2,1-4H3.
What are the key properties of tert-butyl-[1-[3-cyclopropyl-6-fluoro-2-(oxan-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
tert-butyl-[1-[3-cyclopropyl-6-fluoro-2-(oxan-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium has a molecular weight of 433.55 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[3-cyclopropyl-6-fluoro-2-(oxan-3-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium is sourced from PubChem (CID 175998948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).