tert-butyl 8-[6-bromo-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C26H32BrFN4O6 — CID 169202129

IUPACtert-butyl 8-[6-bromo-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1nc(OC[C@H]2COCCO2)nc2c(F)c(Br)c3c(c12)COC3
InChIInChI=1S/C26H32BrFN4O6/c1-26(2,3)38-25(33)31-8-14-4-5-15(9-31)32(14)23-19-17-12-35-13-18(17)20(27)21(28)22(19)29-24(30-23)37-11-16-10-34-6-7-36-16/h14-16H,4-13H2,1-3H3/t14?,15?,16-/m1/s1
InChIKeyDXTQNGWNZUVCLN-UYSNPLJNSA-N
MW595.47 g/mol
LogP3.94
Rot. Bonds4

About tert-butyl 8-[6-bromo-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[6-bromo-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 169202129) has the molecular formula C26H32BrFN4O6 and a molecular weight of 595.47 g/mol. Its IUPAC name is tert-butyl 8-[6-bromo-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[6-bromo-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID169202129
Molecular FormulaC26H32BrFN4O6
Molecular Weight595.47 g/mol
Exact Mass594.15
IUPAC Nametert-butyl 8-[6-bromo-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1nc(OC[C@H]2COCCO2)nc2c(F)c(Br)c3c(c12)COC3
InChIInChI=1S/C26H32BrFN4O6/c1-26(2,3)38-25(33)31-8-14-4-5-15(9-31)32(14)23-19-17-12-35-13-18(17)20(27)21(28)22(19)29-24(30-23)37-11-16-10-34-6-7-36-16/h14-16H,4-13H2,1-3H3/t14?,15?,16-/m1/s1
InChIKeyDXTQNGWNZUVCLN-UYSNPLJNSA-N
XLogP3.94
TPSA95.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 8-[6-bromo-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[6-bromo-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-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-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 169202129) is tert-butyl 8-[6-bromo-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-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-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-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-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-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(OC[C@H]2COCCO2)nc2c(F)c(Br)c3c(c12)COC3.
What is the InChIKey of tert-butyl 8-[6-bromo-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is DXTQNGWNZUVCLN-UYSNPLJNSA-N. The full InChI is InChI=1S/C26H32BrFN4O6/c1-26(2,3)38-25(33)31-8-14-4-5-15(9-31)32(14)23-19-17-12-35-13-18(17)20(27)21(28)22(19)29-24(30-23)37-11-16-10-34-6-7-36-16/h14-16H,4-13H2,1-3H3/t14?,15?,16-/m1/s1.
What are the key properties of tert-butyl 8-[6-bromo-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[6-bromo-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 595.47 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[6-bromo-3-[[(2R)-1,4-dioxan-2-yl]methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 169202129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).