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

C27H34BrClFN5O3 — CID 166460613

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

tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 166460613) has the molecular formula C27H34BrClFN5O3 and a molecular weight of 610.96 g/mol. Its IUPAC name is tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 166460613
• Molecular Formula: C27H34BrClFN5O3
• Molecular Weight: 610.96 g/mol
• Exact Mass: 609.15
• IUPAC Name: tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1nc(OCC23CCCN2CCC3)nc2c(F)c(Br)c(Cl)cc12
• InChI: InChI=1S/C27H34BrClFN5O3/c1-26(2,3)38-25(36)33-13-16-6-7-17(14-33)35(16)23-18-12-19(29)20(28)21(30)22(18)31-24(32-23)37-15-27-8-4-10-34(27)11-5-9-27/h12,16-17H,4-11,13-15H2,1-3H3
• InChIKey: NBCPAGULKVQOHD-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.96
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 166460613) is tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1nc(OCC23CCCN2CCC3)nc2c(F)c(Br)c(Cl)cc12.

What is the InChIKey of tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is NBCPAGULKVQOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrClFN5O3/c1-26(2,3)38-25(36)33-13-16-6-7-17(14-33)35(16)23-18-12-19(29)20(28)21(30)22(18)31-24(32-23)37-15-27-8-4-10-34(27)11-5-9-27/h12,16-17H,4-11,13-15H2,1-3H3.

What are the key properties of tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 610.96 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 166460613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).