tert-butyl (1R,5S)-3-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C19H20BrClFIN4O2 — CID 164904455

IUPACtert-butyl (1R,5S)-3-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(Cl)nc3c(F)c(Br)c(I)cc13)C2
InChIInChI=1S/C19H20BrClFIN4O2/c1-19(2,3)29-18(28)27-9-4-5-10(27)8-26(7-9)16-11-6-12(23)13(20)14(22)15(11)24-17(21)25-16/h6,9-10H,4-5,7-8H2,1-3H3/t9-,10+
InChIKeyUHBUTOIYZIUOSG-AOOOYVTPSA-N
MW597.65 g/mol
LogP5.38
Rot. Bonds1

About tert-butyl (1R,5S)-3-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 164904455) has the molecular formula C19H20BrClFIN4O2 and a molecular weight of 597.65 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID164904455
Molecular FormulaC19H20BrClFIN4O2
Molecular Weight597.65 g/mol
Exact Mass595.95
IUPAC Nametert-butyl (1R,5S)-3-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(Cl)nc3c(F)c(Br)c(I)cc13)C2
InChIInChI=1S/C19H20BrClFIN4O2/c1-19(2,3)29-18(28)27-9-4-5-10(27)8-26(7-9)16-11-6-12(23)13(20)14(22)15(11)24-17(21)25-16/h6,9-10H,4-5,7-8H2,1-3H3/t9-,10+
InChIKeyUHBUTOIYZIUOSG-AOOOYVTPSA-N
XLogP5.38
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.65
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1R,5S)-3-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 164904455) is tert-butyl (1R,5S)-3-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(Cl)nc3c(F)c(Br)c(I)cc13)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is UHBUTOIYZIUOSG-AOOOYVTPSA-N. The full InChI is InChI=1S/C19H20BrClFIN4O2/c1-19(2,3)29-18(28)27-9-4-5-10(27)8-26(7-9)16-11-6-12(23)13(20)14(22)15(11)24-17(21)25-16/h6,9-10H,4-5,7-8H2,1-3H3/t9-,10+.
What are the key properties of tert-butyl (1R,5S)-3-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 597.65 g/mol, XLogP of 5.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 164904455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).