tert-butyl (1S,4S)-5-[7-bromo-8-fluoro-6-iodo-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C23H27BrFIN4O4 — CID 164875451

IUPACtert-butyl (1S,4S)-5-[7-bromo-8-fluoro-6-iodo-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(OC2CCOCC2)nc2c(F)c(Br)c(I)cc12
InChIInChI=1S/C23H27BrFIN4O4/c1-23(2,3)34-22(31)30-11-12-8-13(30)10-29(12)20-15-9-16(26)17(24)18(25)19(15)27-21(28-20)33-14-4-6-32-7-5-14/h9,12-14H,4-8,10-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyXQFKYNOVQQFPRB-STQMWFEESA-N
MW649.30 g/mol
LogP4.89
Rot. Bonds3

About tert-butyl (1S,4S)-5-[7-bromo-8-fluoro-6-iodo-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[7-bromo-8-fluoro-6-iodo-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164875451) has the molecular formula C23H27BrFIN4O4 and a molecular weight of 649.30 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[7-bromo-8-fluoro-6-iodo-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[7-bromo-8-fluoro-6-iodo-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164875451
Molecular FormulaC23H27BrFIN4O4
Molecular Weight649.30 g/mol
Exact Mass648.02
IUPAC Nametert-butyl (1S,4S)-5-[7-bromo-8-fluoro-6-iodo-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(OC2CCOCC2)nc2c(F)c(Br)c(I)cc12
InChIInChI=1S/C23H27BrFIN4O4/c1-23(2,3)34-22(31)30-11-12-8-13(30)10-29(12)20-15-9-16(26)17(24)18(25)19(15)27-21(28-20)33-14-4-6-32-7-5-14/h9,12-14H,4-8,10-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyXQFKYNOVQQFPRB-STQMWFEESA-N
XLogP4.89
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.30
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,4S)-5-[7-bromo-8-fluoro-6-iodo-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[7-bromo-8-fluoro-6-iodo-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[7-bromo-8-fluoro-6-iodo-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 164875451) is tert-butyl (1S,4S)-5-[7-bromo-8-fluoro-6-iodo-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[7-bromo-8-fluoro-6-iodo-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[7-bromo-8-fluoro-6-iodo-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(OC2CCOCC2)nc2c(F)c(Br)c(I)cc12.
What is the InChIKey of tert-butyl (1S,4S)-5-[7-bromo-8-fluoro-6-iodo-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XQFKYNOVQQFPRB-STQMWFEESA-N. The full InChI is InChI=1S/C23H27BrFIN4O4/c1-23(2,3)34-22(31)30-11-12-8-13(30)10-29(12)20-15-9-16(26)17(24)18(25)19(15)27-21(28-20)33-14-4-6-32-7-5-14/h9,12-14H,4-8,10-11H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[7-bromo-8-fluoro-6-iodo-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[7-bromo-8-fluoro-6-iodo-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 649.30 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[7-bromo-8-fluoro-6-iodo-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164875451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).