tert-butyl-[1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium

C22H27F2N3O3S — CID 175998923

IUPACtert-butyl-[1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1c(F)c(F)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12
InChIInChI=1S/C22H27F2N3O3S/c1-12(26-31(29)22(2,3)4)17-18(24)16(23)11-15-19(17)25-20(13-7-9-30-10-8-13)27(21(15)28)14-5-6-14/h11,13-14H,5-10H2,1-4H3
InChIKeyKLDKRPMSVVOVTF-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.17
Rot. Bonds4

About tert-butyl-[1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium

tert-butyl-[1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium (PubChem CID 175998923) has the molecular formula C22H27F2N3O3S and a molecular weight of 451.54 g/mol. Its IUPAC name is tert-butyl-[1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
PubChem CID175998923
Molecular FormulaC22H27F2N3O3S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Nametert-butyl-[1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium
SMILESCC(=N[S+]([O-])C(C)(C)C)c1c(F)c(F)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12
InChIInChI=1S/C22H27F2N3O3S/c1-12(26-31(29)22(2,3)4)17-18(24)16(23)11-15-19(17)25-20(13-7-9-30-10-8-13)27(21(15)28)14-5-6-14/h11,13-14H,5-10H2,1-4H3
InChIKeyKLDKRPMSVVOVTF-UHFFFAOYSA-N
XLogP4.17
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.17
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-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium (CID 175998923) is tert-butyl-[1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium is CC(=N[S+]([O-])C(C)(C)C)c1c(F)c(F)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12.
What is the InChIKey of tert-butyl-[1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
The InChIKey is KLDKRPMSVVOVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3S/c1-12(26-31(29)22(2,3)4)17-18(24)16(23)11-15-19(17)25-20(13-7-9-30-10-8-13)27(21(15)28)14-5-6-14/h11,13-14H,5-10H2,1-4H3.
What are the key properties of tert-butyl-[1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium?
tert-butyl-[1-[3-cyclopropyl-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium has a molecular weight of 451.54 g/mol, XLogP of 4.17, 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-6,7-difluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylideneamino]-oxidosulfanium is sourced from PubChem (CID 175998923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).