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

C59H62Br2Cl2F4N4O12 — CID 158990022

IUPAC1-(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
SMILESCCl.COC(=O)NC(C(=O)N1CC2(CC2)C[C@H]1C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2)C(C)C.O=C(CCl)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2
InChIInChI=1S/C29H29BrF2N2O6.C15H8BrClF2O.C14H22N2O5.CH3Cl/c1-15(2)24(33-27(38)39-3)25(36)34-14-28(8-9-28)12-22(34)26(37)40-13-23(35)16-4-6-18-19-7-5-17(30)11-21(19)29(31,32)20(18)10-16;16-9-2-4-11-10-3-1-8(14(20)7-17)5-12(10)15(18,19)13(11)6-9;1-8(2)10(15-13(20)21-3)11(17)16-7-14(4-5-14)6-9(16)12(18)19;1-2/h4-7,10-11,15,22,24H,8-9,12-14H2,1-3H3,(H,33,38);1-6H,7H2;8-10H,4-7H2,1-3H3,(H,15,20)(H,18,19);1H3/t22-,24-;;9-,10?;/m0.0./s1
InChIKeyJQASTXWAWYXVPJ-ZXMZAXLNSA-N
MW1325.87 g/mol
LogP11.74
Rot. Bonds13

About 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

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 (PubChem CID 158990022) has the molecular formula C59H62Br2Cl2F4N4O12 and a molecular weight of 1325.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID158990022
Molecular FormulaC59H62Br2Cl2F4N4O12
Molecular Weight1325.87 g/mol
Exact Mass1322.20
IUPAC Name1-(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
SMILESCCl.COC(=O)NC(C(=O)N1CC2(CC2)C[C@H]1C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2)C(C)C.O=C(CCl)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2
InChIInChI=1S/C29H29BrF2N2O6.C15H8BrClF2O.C14H22N2O5.CH3Cl/c1-15(2)24(33-27(38)39-3)25(36)34-14-28(8-9-28)12-22(34)26(37)40-13-23(35)16-4-6-18-19-7-5-17(30)11-21(19)29(31,32)20(18)10-16;16-9-2-4-11-10-3-1-8(14(20)7-17)5-12(10)15(18,19)13(11)6-9;1-8(2)10(15-13(20)21-3)11(17)16-7-14(4-5-14)6-9(16)12(18)19;1-2/h4-7,10-11,15,22,24H,8-9,12-14H2,1-3H3,(H,33,38);1-6H,7H2;8-10H,4-7H2,1-3H3,(H,15,20)(H,18,19);1H3/t22-,24-;;9-,10?;/m0.0./s1
InChIKeyJQASTXWAWYXVPJ-ZXMZAXLNSA-N
XLogP11.74
TPSA215.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.87
LogP ≤ 511.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 163881829
methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1-(2-chlorobenzoyl)imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134352216
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
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
[2-[4-[4-[2-[(3S,7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carbonyl]oxyacetyl]phenyl]phenyl]-2-oxoethyl] (7S,9S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7,9-dimethyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxylate
CID 58313175
6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid
CID 76757085
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
methyl N-[(2S)-1-[(2S,4S)-2-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70911871
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 90201804
methyl N-[1-[(4R)-4-[6-[7-[(E)-1-[1-[(6S)-5-[(2R)-2-(diethylamino)-2-phenylacetyl]-5-azaspiro[2.4]heptan-6-yl]ethylideneamino]prop-1-en-2-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazol-2-yl]-1,1-dimethyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89467254
methyl N-[1-[6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620752
methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate
CID 123145399

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCl.COC(=O)NC(C(=O)N1CC2(CC2)C[C@H]1C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2)C(C)C.O=C(CCl)c1ccc2c(c1)C(F)(F)c1cc(Br)ccc1-2.
What is the InChIKey of 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?
The InChIKey is JQASTXWAWYXVPJ-ZXMZAXLNSA-N. The full InChI is InChI=1S/C29H29BrF2N2O6.C15H8BrClF2O.C14H22N2O5.CH3Cl/c1-15(2)24(33-27(38)39-3)25(36)34-14-28(8-9-28)12-22(34)26(37)40-13-23(35)16-4-6-18-19-7-5-17(30)11-21(19)29(31,32)20(18)10-16;16-9-2-4-11-10-3-1-8(14(20)7-17)5-12(10)15(18,19)13(11)6-9;1-8(2)10(15-13(20)21-3)11(17)16-7-14(4-5-14)6-9(16)12(18)19;1-2/h4-7,10-11,15,22,24H,8-9,12-14H2,1-3H3,(H,33,38);1-6H,7H2;8-10H,4-7H2,1-3H3,(H,15,20)(H,18,19);1H3/t22-,24-;;9-,10?;/m0.0./s1.
What are the key properties of 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?
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 has a molecular weight of 1325.87 g/mol, XLogP of 11.74, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158990022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).