5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;tributyl(1-ethoxyethenyl)stannane

C103H95Br6F6N3O9Sn — CID 162123485

IUPAC5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;tributyl(1-ethoxyethenyl)stannane
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.FC1(F)c2cc(Br)ccc2-c2ccc(Br)cc21.O=C(COC(=O)[C@@H]1CC2(CC2)CN1C(=O)OCc1ccccc1)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2.O=C(OCc1ccccc1)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)C1.O=C1c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C31H25BrF2N2O2.C30H24BrF2NO5.C13H6Br2F2.C13H6Br2O.C4H7O.3C4H9.Sn/c32-22-7-9-24-23-8-6-20(12-25(23)31(33,34)26(24)14-22)21-13-27(35-16-21)28-15-30(10-11-30)18-36(28)29(37)38-17-19-4-2-1-3-5-19;31-20-7-9-22-21-8-6-19(12-23(21)30(32,33)24(22)13-20)26(35)16-38-27(36)25-14-29(10-11-29)17-34(25)28(37)39-15-18-4-2-1-3-5-18;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16,17)11(9)5-7;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7;1-3-5-4-2;3*1-3-4-2;/h1-9,12,14,16,28H,10-11,13,15,17-18H2;1-9,12-13,25H,10-11,14-17H2;1-6H;1-6H;1,4H2,2H3;3*1,3-4H2,2H3;/t28-;25-;;;;;;;/m00......./s1
InChIKeyZHSKMIBQOKSQPC-TWUWSVBTSA-N
MW2231.03 g/mol
LogP30.11
Rot. Bonds22

About 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;tributyl(1-ethoxyethenyl)stannane

5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;tributyl(1-ethoxyethenyl)stannane (PubChem CID 162123485) has the molecular formula C103H95Br6F6N3O9Sn and a molecular weight of 2231.03 g/mol. Its IUPAC name is 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;tributyl(1-ethoxyethenyl)stannane.

Molecular Properties

Compound Name5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;tributyl(1-ethoxyethenyl)stannane
PubChem CID162123485
Molecular FormulaC103H95Br6F6N3O9Sn
Molecular Weight2231.03 g/mol
Exact Mass2225.11
IUPAC Name5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;tributyl(1-ethoxyethenyl)stannane
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.FC1(F)c2cc(Br)ccc2-c2ccc(Br)cc21.O=C(COC(=O)[C@@H]1CC2(CC2)CN1C(=O)OCc1ccccc1)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2.O=C(OCc1ccccc1)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)C1.O=C1c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C31H25BrF2N2O2.C30H24BrF2NO5.C13H6Br2F2.C13H6Br2O.C4H7O.3C4H9.Sn/c32-22-7-9-24-23-8-6-20(12-25(23)31(33,34)26(24)14-22)21-13-27(35-16-21)28-15-30(10-11-30)18-36(28)29(37)38-17-19-4-2-1-3-5-19;31-20-7-9-22-21-8-6-19(12-23(21)30(32,33)24(22)13-20)26(35)16-38-27(36)25-14-29(10-11-29)17-34(25)28(37)39-15-18-4-2-1-3-5-18;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16,17)11(9)5-7;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7;1-3-5-4-2;3*1-3-4-2;/h1-9,12,14,16,28H,10-11,13,15,17-18H2;1-9,12-13,25H,10-11,14-17H2;1-6H;1-6H;1,4H2,2H3;3*1,3-4H2,2H3;/t28-;25-;;;;;;;/m00......./s1
InChIKeyZHSKMIBQOKSQPC-TWUWSVBTSA-N
XLogP30.11
TPSA141.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002231.03
LogP ≤ 530.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;tributyl(1-ethoxyethenyl)stannane with MolForge

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Related Compounds

6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 169426193
1-(7-bromo-9,9-difluorofluoren-2-yl)-2-chloroethanone;[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylate;chloromethane;(6S)-5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158990022
benzyl N-[(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130320725
acetic acid;azane;2-O-benzyl 3-O-[2-oxo-2-[4-[4-[2-[(3S)-2-phenylmethoxycarbonyl-8-oxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]ethyl] (3S)-8-oxa-2-azaspiro[4.5]decane-2,3-dicarboxylate;benzyl (3S)-3-[5-[4-[4-[2-[(3S)-2-phenylmethoxycarbonyl-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate;2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone;methane;(3S)-2-phenylmethoxycarbonyl-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 161287107
benzyl (6S)-6-[(2-amino-4-bromophenyl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 59610733
[2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane)
CID 159222780
[2-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]fluoren-2-yl]-2-oxoethyl] (6S)-5-methyl-5-azaspiro[2.4]heptane-6-carboxylate
CID 147928777
tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 160502390
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
1-O-benzyl 2-O-methyl 4-(4-phenylphenyl)-4-propylsulfonylpyrrolidine-1,2-dicarboxylate
CID 67445605
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 118477918

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;tributyl(1-ethoxyethenyl)stannane?
The IUPAC name of 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;tributyl(1-ethoxyethenyl)stannane (CID 162123485) is 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;tributyl(1-ethoxyethenyl)stannane.
What is the SMILES notation for 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;tributyl(1-ethoxyethenyl)stannane?
The canonical SMILES for 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;tributyl(1-ethoxyethenyl)stannane is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.FC1(F)c2cc(Br)ccc2-c2ccc(Br)cc21.O=C(COC(=O)[C@@H]1CC2(CC2)CN1C(=O)OCc1ccccc1)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2.O=C(OCc1ccccc1)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)C1.O=C1c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;tributyl(1-ethoxyethenyl)stannane?
The InChIKey is ZHSKMIBQOKSQPC-TWUWSVBTSA-N. The full InChI is InChI=1S/C31H25BrF2N2O2.C30H24BrF2NO5.C13H6Br2F2.C13H6Br2O.C4H7O.3C4H9.Sn/c32-22-7-9-24-23-8-6-20(12-25(23)31(33,34)26(24)14-22)21-13-27(35-16-21)28-15-30(10-11-30)18-36(28)29(37)38-17-19-4-2-1-3-5-19;31-20-7-9-22-21-8-6-19(12-23(21)30(32,33)24(22)13-20)26(35)16-38-27(36)25-14-29(10-11-29)17-34(25)28(37)39-15-18-4-2-1-3-5-18;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16,17)11(9)5-7;14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7;1-3-5-4-2;3*1-3-4-2;/h1-9,12,14,16,28H,10-11,13,15,17-18H2;1-9,12-13,25H,10-11,14-17H2;1-6H;1-6H;1,4H2,2H3;3*1,3-4H2,2H3;/t28-;25-;;;;;;;/m00......./s1.
What are the key properties of 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;tributyl(1-ethoxyethenyl)stannane?
5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;tributyl(1-ethoxyethenyl)stannane has a molecular weight of 2231.03 g/mol, XLogP of 30.11, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;tributyl(1-ethoxyethenyl)stannane is sourced from PubChem (CID 162123485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).