tert-butyl 3-[[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]amino]azetidine-1-carboxylate

C24H30BrFIN5O3 — CID 166489590

IUPACtert-butyl 3-[[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2nc(OCC34CCCN3CCC4)nc3c(F)c(Br)c(I)cc23)C1
InChIInChI=1S/C24H30BrFIN5O3/c1-23(2,3)35-22(33)31-11-14(12-31)28-20-15-10-16(27)17(25)18(26)19(15)29-21(30-20)34-13-24-6-4-8-32(24)9-5-7-24/h10,14H,4-9,11-13H2,1-3H3,(H,28,29,30)
InChIKeyDQAOLBHKPYAYSK-UHFFFAOYSA-N
MW662.34 g/mol
LogP5.17
Rot. Bonds5

About tert-butyl 3-[[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]amino]azetidine-1-carboxylate

tert-butyl 3-[[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]amino]azetidine-1-carboxylate (PubChem CID 166489590) has the molecular formula C24H30BrFIN5O3 and a molecular weight of 662.34 g/mol. Its IUPAC name is tert-butyl 3-[[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]amino]azetidine-1-carboxylate
PubChem CID166489590
Molecular FormulaC24H30BrFIN5O3
Molecular Weight662.34 g/mol
Exact Mass661.06
IUPAC Nametert-butyl 3-[[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2nc(OCC34CCCN3CCC4)nc3c(F)c(Br)c(I)cc23)C1
InChIInChI=1S/C24H30BrFIN5O3/c1-23(2,3)35-22(33)31-11-14(12-31)28-20-15-10-16(27)17(25)18(26)19(15)29-21(30-20)34-13-24-6-4-8-32(24)9-5-7-24/h10,14H,4-9,11-13H2,1-3H3,(H,28,29,30)
InChIKeyDQAOLBHKPYAYSK-UHFFFAOYSA-N
XLogP5.17
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.34
LogP ≤ 55.17
H-Bond Donors ≤ 51
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 3-[[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]amino]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]amino]azetidine-1-carboxylate (CID 166489590) is tert-butyl 3-[[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2nc(OCC34CCCN3CCC4)nc3c(F)c(Br)c(I)cc23)C1.
What is the InChIKey of tert-butyl 3-[[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]amino]azetidine-1-carboxylate?
The InChIKey is DQAOLBHKPYAYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrFIN5O3/c1-23(2,3)35-22(33)31-11-14(12-31)28-20-15-10-16(27)17(25)18(26)19(15)29-21(30-20)34-13-24-6-4-8-32(24)9-5-7-24/h10,14H,4-9,11-13H2,1-3H3,(H,28,29,30).
What are the key properties of tert-butyl 3-[[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]amino]azetidine-1-carboxylate has a molecular weight of 662.34 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 166489590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).