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

C25H32BrFIN5O3 — CID 164904443

IUPACtert-butyl 4-[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(Br)c(I)cc23)CC1
InChIInChI=1S/C25H32BrFIN5O3/c1-24(2,3)36-23(34)32-12-10-31(11-13-32)21-16-14-17(28)18(26)19(27)20(16)29-22(30-21)35-15-25-6-4-8-33(25)9-5-7-25/h14H,4-13,15H2,1-3H3
InChIKeyIMGVTZPNRHTISB-UHFFFAOYSA-N
MW676.37 g/mol
LogP5.20
Rot. Bonds4

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

tert-butyl 4-[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 164904443) has the molecular formula C25H32BrFIN5O3 and a molecular weight of 676.37 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID164904443
Molecular FormulaC25H32BrFIN5O3
Molecular Weight676.37 g/mol
Exact Mass675.07
IUPAC Nametert-butyl 4-[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(Br)c(I)cc23)CC1
InChIInChI=1S/C25H32BrFIN5O3/c1-24(2,3)36-23(34)32-12-10-31(11-13-32)21-16-14-17(28)18(26)19(27)20(16)29-22(30-21)35-15-25-6-4-8-33(25)9-5-7-25/h14H,4-13,15H2,1-3H3
InChIKeyIMGVTZPNRHTISB-UHFFFAOYSA-N
XLogP5.20
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.37
LogP ≤ 55.20
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 4-[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]piperazine-1-carboxylate (CID 164904443) is tert-butyl 4-[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(Br)c(I)cc23)CC1.
What is the InChIKey of tert-butyl 4-[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is IMGVTZPNRHTISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrFIN5O3/c1-24(2,3)36-23(34)32-12-10-31(11-13-32)21-16-14-17(28)18(26)19(27)20(16)29-22(30-21)35-15-25-6-4-8-33(25)9-5-7-25/h14H,4-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 676.37 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-iodoquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 164904443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).