tert-butyl 3-(7-bromo-2-ethylsulfanyl-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C21H25BrFIN4O2S — CID 166929273

IUPACtert-butyl 3-(7-bromo-2-ethylsulfanyl-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCSc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(I)c(Br)c(F)c2n1
InChIInChI=1S/C21H25BrFIN4O2S/c1-5-31-19-25-17-13(8-14(24)15(22)16(17)23)18(26-19)27-9-11-6-7-12(10-27)28(11)20(29)30-21(2,3)4/h8,11-12H,5-7,9-10H2,1-4H3
InChIKeyVURDEXBYIYNMMA-UHFFFAOYSA-N
MW623.33 g/mol
LogP5.84
Rot. Bonds3

About tert-butyl 3-(7-bromo-2-ethylsulfanyl-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(7-bromo-2-ethylsulfanyl-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166929273) has the molecular formula C21H25BrFIN4O2S and a molecular weight of 623.33 g/mol. Its IUPAC name is tert-butyl 3-(7-bromo-2-ethylsulfanyl-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-bromo-2-ethylsulfanyl-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID166929273
Molecular FormulaC21H25BrFIN4O2S
Molecular Weight623.33 g/mol
Exact Mass621.99
IUPAC Nametert-butyl 3-(7-bromo-2-ethylsulfanyl-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCSc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(I)c(Br)c(F)c2n1
InChIInChI=1S/C21H25BrFIN4O2S/c1-5-31-19-25-17-13(8-14(24)15(22)16(17)23)18(26-19)27-9-11-6-7-12(10-27)28(11)20(29)30-21(2,3)4/h8,11-12H,5-7,9-10H2,1-4H3
InChIKeyVURDEXBYIYNMMA-UHFFFAOYSA-N
XLogP5.84
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.33
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-bromo-2-ethylsulfanyl-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(7-bromo-2-ethylsulfanyl-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166929273) is tert-butyl 3-(7-bromo-2-ethylsulfanyl-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-bromo-2-ethylsulfanyl-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(7-bromo-2-ethylsulfanyl-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCSc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(I)c(Br)c(F)c2n1.
What is the InChIKey of tert-butyl 3-(7-bromo-2-ethylsulfanyl-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VURDEXBYIYNMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFIN4O2S/c1-5-31-19-25-17-13(8-14(24)15(22)16(17)23)18(26-19)27-9-11-6-7-12(10-27)28(11)20(29)30-21(2,3)4/h8,11-12H,5-7,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-(7-bromo-2-ethylsulfanyl-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(7-bromo-2-ethylsulfanyl-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 623.33 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-bromo-2-ethylsulfanyl-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166929273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).