tert-butyl 3-[7-bromo-6,8-difluoro-2-[[3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C29H38BrF2N5O6 — CID 171769874

About tert-butyl 3-[7-bromo-6,8-difluoro-2-[[3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-bromo-6,8-difluoro-2-[[3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171769874) has the molecular formula C29H38BrF2N5O6 and a molecular weight of 670.55 g/mol. Its IUPAC name is tert-butyl 3-[7-bromo-6,8-difluoro-2-[[3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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-[[3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171769874
• Molecular Formula: C29H38BrF2N5O6
• Molecular Weight: 670.55 g/mol
• Exact Mass: 669.20
• IUPAC Name: tert-butyl 3-[7-bromo-6,8-difluoro-2-[[3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CO)(COc2nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c3cc(F)c(Br)c(F)c3n2)C1
• InChI: InChI=1S/C29H38BrF2N5O6/c1-27(2,3)42-25(39)36-12-29(13-36,14-38)15-41-24-33-22-18(9-19(31)20(30)21(22)32)23(34-24)35-10-16-7-8-17(11-35)37(16)26(40)43-28(4,5)6/h9,16-17,38H,7-8,10-15H2,1-6H3
• InChIKey: HRCFLWGHNDWKSE-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 117.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.55
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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-[[3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171769874) is tert-butyl 3-[7-bromo-6,8-difluoro-2-[[3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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-[[3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-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-[[3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1CC(CO)(COc2nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c3cc(F)c(Br)c(F)c3n2)C1.

What is the InChIKey of tert-butyl 3-[7-bromo-6,8-difluoro-2-[[3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is HRCFLWGHNDWKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38BrF2N5O6/c1-27(2,3)42-25(39)36-12-29(13-36,14-38)15-41-24-33-22-18(9-19(31)20(30)21(22)32)23(34-24)35-10-16-7-8-17(11-35)37(16)26(40)43-28(4,5)6/h9,16-17,38H,7-8,10-15H2,1-6H3.

What are the key properties of tert-butyl 3-[7-bromo-6,8-difluoro-2-[[3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-bromo-6,8-difluoro-2-[[3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 670.55 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-bromo-6,8-difluoro-2-[[3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171769874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).