tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C27H33BrF3N5O3 — CID 170004775

About tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170004775) has the molecular formula C27H33BrF3N5O3 and a molecular weight of 612.49 g/mol. Its IUPAC name is tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170004775
• Molecular Formula: C27H33BrF3N5O3
• Molecular Weight: 612.49 g/mol
• Exact Mass: 611.17
• IUPAC Name: tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OCC3[C@H](F)CC4CCCN43)nc3c(F)c(Br)c(F)cc13)C2
• InChI: InChI=1S/C27H33BrF3N5O3/c1-27(2,3)39-26(37)36-15-6-7-16(36)12-34(11-15)24-17-10-19(30)21(28)22(31)23(17)32-25(33-24)38-13-20-18(29)9-14-5-4-8-35(14)20/h10,14-16,18,20H,4-9,11-13H2,1-3H3/t14?,15?,16?,18-,20?/m1/s1
• InChIKey: PKSHCDPKIYVUTI-ZVQXUQNISA-N
• XLogP: 5.21
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.49
LogP ≤ 5	5.21
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 3-[7-bromo-6,8-difluoro-2-[[(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170004775) is tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OCC3[C@H](F)CC4CCCN43)nc3c(F)c(Br)c(F)cc13)C2.

What is the InChIKey of tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is PKSHCDPKIYVUTI-ZVQXUQNISA-N. The full InChI is InChI=1S/C27H33BrF3N5O3/c1-27(2,3)39-26(37)36-15-6-7-16(36)12-34(11-15)24-17-10-19(30)21(28)22(31)23(17)32-25(33-24)38-13-20-18(29)9-14-5-4-8-35(14)20/h10,14-16,18,20H,4-9,11-13H2,1-3H3/t14?,15?,16?,18-,20?/m1/s1.

What are the key properties of tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 612.49 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170004775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).