tert-butyl 8-[6-bromo-5-fluoro-3-[[1-(methylsulfonyloxymethyl)cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C27H34BrFN4O7S — CID 178070414

About tert-butyl 8-[6-bromo-5-fluoro-3-[[1-(methylsulfonyloxymethyl)cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[6-bromo-5-fluoro-3-[[1-(methylsulfonyloxymethyl)cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 178070414) has the molecular formula C27H34BrFN4O7S and a molecular weight of 657.56 g/mol. Its IUPAC name is tert-butyl 8-[6-bromo-5-fluoro-3-[[1-(methylsulfonyloxymethyl)cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[6-bromo-5-fluoro-3-[[1-(methylsulfonyloxymethyl)cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 178070414
• Molecular Formula: C27H34BrFN4O7S
• Molecular Weight: 657.56 g/mol
• Exact Mass: 656.13
• IUPAC Name: tert-butyl 8-[6-bromo-5-fluoro-3-[[1-(methylsulfonyloxymethyl)cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1nc(OCC2(COS(C)(=O)=O)CC2)nc2c(F)c(Br)c3c(c12)COC3
• InChI: InChI=1S/C27H34BrFN4O7S/c1-26(2,3)40-25(34)32-9-15-5-6-16(10-32)33(15)23-19-17-11-37-12-18(17)20(28)21(29)22(19)30-24(31-23)38-13-27(7-8-27)14-39-41(4,35)36/h15-16H,5-14H2,1-4H3
• InChIKey: QQYRTQDPFXWSFX-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 120.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.56
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[6-bromo-5-fluoro-3-[[1-(methylsulfonyloxymethyl)cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of tert-butyl 8-[6-bromo-5-fluoro-3-[[1-(methylsulfonyloxymethyl)cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 178070414) is tert-butyl 8-[6-bromo-5-fluoro-3-[[1-(methylsulfonyloxymethyl)cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for tert-butyl 8-[6-bromo-5-fluoro-3-[[1-(methylsulfonyloxymethyl)cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for tert-butyl 8-[6-bromo-5-fluoro-3-[[1-(methylsulfonyloxymethyl)cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1nc(OCC2(COS(C)(=O)=O)CC2)nc2c(F)c(Br)c3c(c12)COC3.

What is the InChIKey of tert-butyl 8-[6-bromo-5-fluoro-3-[[1-(methylsulfonyloxymethyl)cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is QQYRTQDPFXWSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrFN4O7S/c1-26(2,3)40-25(34)32-9-15-5-6-16(10-32)33(15)23-19-17-11-37-12-18(17)20(28)21(29)22(19)30-24(31-23)38-13-27(7-8-27)14-39-41(4,35)36/h15-16H,5-14H2,1-4H3.

What are the key properties of tert-butyl 8-[6-bromo-5-fluoro-3-[[1-(methylsulfonyloxymethyl)cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

tert-butyl 8-[6-bromo-5-fluoro-3-[[1-(methylsulfonyloxymethyl)cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 657.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[6-bromo-5-fluoro-3-[[1-(methylsulfonyloxymethyl)cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 178070414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).