bis(benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: bis(benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About bis(benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid

bis(benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid (PubChem CID 158033727) has the molecular formula C128H107Br7F8N8O15 and a molecular weight of 2708.62 g/mol. Its IUPAC name is bis(benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name	bis(benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid
PubChem CID	158033727
Molecular Formula	C128H107Br7F8N8O15
Molecular Weight	2708.62 g/mol
Exact Mass	2700.20
IUPAC Name	bis(benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid
SMILES	C=C(C)OCC.COC(=O)N[C@H](C(=O)O)C(C)C.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]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1.O=C(OCc1ccccc1)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1.O=C1c2cc(Br)ccc2-c2ccc(Br)cc21
InChI	InChI=1S/2C30H24BrF2N3O2.C30H24BrF2NO5.C13H6Br2F2.C13H6Br2O.C7H13NO4.C5H10O/c231-20-7-9-22-21-8-6-19(12-23(21)30(32,33)24(22)13-20)25-15-34-27(35-25)26-14-29(10-11-29)17-36(26)28(37)38-16-18-4-2-1-3-5-18;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;1-4(2)5(6(9)10)8-7(11)12-3;1-4-6-5(2)3/h21-9,12-13,15,26H,10-11,14,16-17H2,(H,34,35);1-9,12-13,25H,10-11,14-17H2;1-6H;1-6H;4-5H,1-3H3,(H,8,11)(H,9,10);2,4H2,1,3H3/t2*26-;25-;;;5-;/m000..0./s1
InChIKey	FHMKQBLYETZBGO-BPQOIATPSA-N
XLogP	33.90
TPSA	291.28 Å²
H-Bond Donors	4
H-Bond Acceptors	16
Rotatable Bonds	19
Heavy Atoms	166
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2708.62
LogP ≤ 5	33.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze bis(benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid?

The IUPAC name of bis(benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid (CID 158033727) is bis(benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid.

What is the SMILES notation for bis(benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid?

The canonical SMILES for bis(benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid is C=C(C)OCC.COC(=O)N[C@H](C(=O)O)C(C)C.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]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1.O=C(OCc1ccccc1)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1.O=C1c2cc(Br)ccc2-c2ccc(Br)cc21.

What is the InChIKey of bis(benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid?

The InChIKey is FHMKQBLYETZBGO-BPQOIATPSA-N. The full InChI is InChI=1S/2C30H24BrF2N3O2.C30H24BrF2NO5.C13H6Br2F2.C13H6Br2O.C7H13NO4.C5H10O/c2*31-20-7-9-22-21-8-6-19(12-23(21)30(32,33)24(22)13-20)25-15-34-27(35-25)26-14-29(10-11-29)17-36(26)28(37)38-16-18-4-2-1-3-5-18;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;1-4(2)5(6(9)10)8-7(11)12-3;1-4-6-5(2)3/h2*1-9,12-13,15,26H,10-11,14,16-17H2,(H,34,35);1-9,12-13,25H,10-11,14-17H2;1-6H;1-6H;4-5H,1-3H3,(H,8,11)(H,9,10);2,4H2,1,3H3/t2*26-;25-;;;5-;/m000..0./s1.

What are the key properties of bis(benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid?

Where does this data come from?

All data for bis(benzyl (6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate);5-O-benzyl 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate;2,7-dibromo-9,9-difluorofluorene;2,7-dibromofluoren-9-one;2-ethoxyprop-1-ene;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 158033727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).