4-[[1-[[7-bromo-6,8-difluoro-4-[6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine

C32H37BrF3N5O2 — CID 171769881

About 4-[[1-[[7-bromo-6,8-difluoro-4-[6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine

4-[[1-[[7-bromo-6,8-difluoro-4-[6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine (PubChem CID 171769881) has the molecular formula C32H37BrF3N5O2 and a molecular weight of 660.58 g/mol. Its IUPAC name is 4-[[1-[[7-bromo-6,8-difluoro-4-[6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine.

Molecular Properties

• Compound Name: 4-[[1-[[7-bromo-6,8-difluoro-4-[6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine
• PubChem CID: 171769881
• Molecular Formula: C32H37BrF3N5O2
• Molecular Weight: 660.58 g/mol
• Exact Mass: 659.21
• IUPAC Name: 4-[[1-[[7-bromo-6,8-difluoro-4-[6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine
• SMILES: CC(C)(c1ccccc1)N1C2CC(F)C1CN(c1nc(OCC3(CN4CCOCC4)CC3)nc3c(F)c(Br)c(F)cc13)C2
• InChI: InChI=1S/C32H37BrF3N5O2/c1-31(2,20-6-4-3-5-7-20)41-21-14-23(34)25(41)17-40(16-21)29-22-15-24(35)26(33)27(36)28(22)37-30(38-29)43-19-32(8-9-32)18-39-10-12-42-13-11-39/h3-7,15,21,23,25H,8-14,16-19H2,1-2H3
• InChIKey: YWDGCPQFSRMZKF-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 53.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.58
LogP ≤ 5	5.70
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 4-[[1-[[7-bromo-6,8-difluoro-4-[6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine?

The IUPAC name of 4-[[1-[[7-bromo-6,8-difluoro-4-[6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine (CID 171769881) is 4-[[1-[[7-bromo-6,8-difluoro-4-[6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine.

What is the SMILES notation for 4-[[1-[[7-bromo-6,8-difluoro-4-[6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine?

The canonical SMILES for 4-[[1-[[7-bromo-6,8-difluoro-4-[6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine is CC(C)(c1ccccc1)N1C2CC(F)C1CN(c1nc(OCC3(CN4CCOCC4)CC3)nc3c(F)c(Br)c(F)cc13)C2.

What is the InChIKey of 4-[[1-[[7-bromo-6,8-difluoro-4-[6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine?

The InChIKey is YWDGCPQFSRMZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrF3N5O2/c1-31(2,20-6-4-3-5-7-20)41-21-14-23(34)25(41)17-40(16-21)29-22-15-24(35)26(33)27(36)28(22)37-30(38-29)43-19-32(8-9-32)18-39-10-12-42-13-11-39/h3-7,15,21,23,25H,8-14,16-19H2,1-2H3.

What are the key properties of 4-[[1-[[7-bromo-6,8-difluoro-4-[6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine?

4-[[1-[[7-bromo-6,8-difluoro-4-[6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine has a molecular weight of 660.58 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[7-bromo-6,8-difluoro-4-[6-fluoro-8-(2-phenylpropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine is sourced from PubChem (CID 171769881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).