tert-butyl (1R,4R)-5-(6-bromo-5-fluoro-3-methyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C21H24BrFN4O3 — CID 169201953

IUPACtert-butyl (1R,4R)-5-(6-bromo-5-fluoro-3-methyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1nc(N2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)c2c3c(c(Br)c(F)c2n1)COC3
InChIInChI=1S/C21H24BrFN4O3/c1-10-24-18-15(13-8-29-9-14(13)16(22)17(18)23)19(25-10)26-6-12-5-11(26)7-27(12)20(28)30-21(2,3)4/h11-12H,5-9H2,1-4H3/t11-,12-/m1/s1
InChIKeyNKCFZDFJFBXDCL-VXGBXAGGSA-N
MW479.35 g/mol
LogP4.07
Rot. Bonds1

About tert-butyl (1R,4R)-5-(6-bromo-5-fluoro-3-methyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-5-(6-bromo-5-fluoro-3-methyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 169201953) has the molecular formula C21H24BrFN4O3 and a molecular weight of 479.35 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-(6-bromo-5-fluoro-3-methyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-(6-bromo-5-fluoro-3-methyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID169201953
Molecular FormulaC21H24BrFN4O3
Molecular Weight479.35 g/mol
Exact Mass478.10
IUPAC Nametert-butyl (1R,4R)-5-(6-bromo-5-fluoro-3-methyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1nc(N2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)c2c3c(c(Br)c(F)c2n1)COC3
InChIInChI=1S/C21H24BrFN4O3/c1-10-24-18-15(13-8-29-9-14(13)16(22)17(18)23)19(25-10)26-6-12-5-11(26)7-27(12)20(28)30-21(2,3)4/h11-12H,5-9H2,1-4H3/t11-,12-/m1/s1
InChIKeyNKCFZDFJFBXDCL-VXGBXAGGSA-N
XLogP4.07
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,4R)-5-(6-bromo-5-fluoro-3-methyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 8-(6-bromo-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 169201718
Tert-butyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 169201798
6-bromo-3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazoline
CID 169201825
Tert-butyl 8-[6-bromo-5-fluoro-3-[(2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 169201909
Tert-butyl 6-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
CID 169201966
6-bromo-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(2-methyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-7,9-dihydrofuro[3,4-f]quinazoline
CID 169201974
tert-butyl (1R,4R)-5-[6-bromo-9-(cyanomethyl)-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 169201999
tert-butyl (1R,4R)-5-[6-bromo-9-(cyanomethyl)-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 169202035
Tert-butyl 8-(6-bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 169202091
6-bromo-1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline
CID 169202104
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
Tert-butyl 6-(6-bromo-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
CID 169202185

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-(6-bromo-5-fluoro-3-methyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-(6-bromo-5-fluoro-3-methyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 169201953) is tert-butyl (1R,4R)-5-(6-bromo-5-fluoro-3-methyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-(6-bromo-5-fluoro-3-methyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-(6-bromo-5-fluoro-3-methyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1nc(N2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)c2c3c(c(Br)c(F)c2n1)COC3.
What is the InChIKey of tert-butyl (1R,4R)-5-(6-bromo-5-fluoro-3-methyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NKCFZDFJFBXDCL-VXGBXAGGSA-N. The full InChI is InChI=1S/C21H24BrFN4O3/c1-10-24-18-15(13-8-29-9-14(13)16(22)17(18)23)19(25-10)26-6-12-5-11(26)7-27(12)20(28)30-21(2,3)4/h11-12H,5-9H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-(6-bromo-5-fluoro-3-methyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4R)-5-(6-bromo-5-fluoro-3-methyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 479.35 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-(6-bromo-5-fluoro-3-methyl-7,9-dihydrofuro[3,4-f]quinazolin-1-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 169201953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).