[(1S)-1-[[7-bromo-6-chloro-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methoxy-tert-butyl-dimethylsilane

C25H35BrClF2N3O3Si — CID 170967700

About [(1S)-1-[[7-bromo-6-chloro-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methoxy-tert-butyl-dimethylsilane

[(1S)-1-[[7-bromo-6-chloro-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methoxy-tert-butyl-dimethylsilane (PubChem CID 170967700) has the molecular formula C25H35BrClF2N3O3Si and a molecular weight of 607.01 g/mol. Its IUPAC name is [(1S)-1-[[7-bromo-6-chloro-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S)-1-[[7-bromo-6-chloro-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methoxy-tert-butyl-dimethylsilane
• PubChem CID: 170967700
• Molecular Formula: C25H35BrClF2N3O3Si
• Molecular Weight: 607.01 g/mol
• Exact Mass: 605.13
• IUPAC Name: [(1S)-1-[[7-bromo-6-chloro-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methoxy-tert-butyl-dimethylsilane
• SMILES: Cc1c(Br)c(Cl)cc2c(N3CCCOCC3)nc(OC[C@]3(CO[Si](C)(C)C(C)(C)C)CC3(F)F)nc12
• InChI: InChI=1S/C25H35BrClF2N3O3Si/c1-16-19(26)18(27)12-17-20(16)30-22(31-21(17)32-8-7-10-33-11-9-32)34-14-24(13-25(24,28)29)15-35-36(5,6)23(2,3)4/h12H,7-11,13-15H2,1-6H3/t24-/m0/s1
• InChIKey: AJTWWPDZJNDKHA-DEOSSOPVSA-N
• XLogP: 7.01
• TPSA: 56.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.01
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[[7-bromo-6-chloro-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methoxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1S)-1-[[7-bromo-6-chloro-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methoxy-tert-butyl-dimethylsilane (CID 170967700) is [(1S)-1-[[7-bromo-6-chloro-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1S)-1-[[7-bromo-6-chloro-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methoxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1S)-1-[[7-bromo-6-chloro-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methoxy-tert-butyl-dimethylsilane is Cc1c(Br)c(Cl)cc2c(N3CCCOCC3)nc(OC[C@]3(CO[Si](C)(C)C(C)(C)C)CC3(F)F)nc12.

What is the InChIKey of [(1S)-1-[[7-bromo-6-chloro-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methoxy-tert-butyl-dimethylsilane?

The InChIKey is AJTWWPDZJNDKHA-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H35BrClF2N3O3Si/c1-16-19(26)18(27)12-17-20(16)30-22(31-21(17)32-8-7-10-33-11-9-32)34-14-24(13-25(24,28)29)15-35-36(5,6)23(2,3)4/h12H,7-11,13-15H2,1-6H3/t24-/m0/s1.

What are the key properties of [(1S)-1-[[7-bromo-6-chloro-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methoxy-tert-butyl-dimethylsilane?

[(1S)-1-[[7-bromo-6-chloro-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 607.01 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[[7-bromo-6-chloro-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 170967700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).