5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate

C116H120Br6F8N10O16 — CID 157323391

About 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate

5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate (PubChem CID 157323391) has the molecular formula C116H120Br6F8N10O16 and a molecular weight of 2542.70 g/mol. Its IUPAC name is 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate.

Molecular Properties

• Compound Name: 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate
• PubChem CID: 157323391
• Molecular Formula: C116H120Br6F8N10O16
• Molecular Weight: 2542.70 g/mol
• Exact Mass: 2535.39
• IUPAC Name: 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate
• SMILES: COC(=O)c1c(C)cc(Br)cc1F.COC(=O)c1c(F)cc(Br)cc1CBr.COc1ccc(CN)cc1.COc1ccc(CN2C(=O)c3c(F)cc(Br)cc3C23CCCCC3)cc1.COc1ccc(CN2C(=O)c3c(F)cc(NC(=O)OC(C)(C)C)cc3C23CCCCC3)cc1.COc1ccc(CN2Cc3cc(Br)cc(F)c3C2=O)cc1.Cc1c(N)ncnc1Nc1cc(F)c2c(c1)C1(CCCCC1)NC2=O.Cc1cc(Br)cc(F)c1C(=O)O.[2H]CF
• InChI: InChI=1S/C26H31FN2O4.C21H21BrFNO2.C18H20FN5O.C16H13BrFNO2.C9H7Br2FO2.C9H8BrFO2.C8H6BrFO2.C8H11NO.CH3F/c1-25(2,3)33-24(31)28-18-14-20-22(21(27)15-18)23(30)29(26(20)12-6-5-7-13-26)16-17-8-10-19(32-4)11-9-17;1-26-16-7-5-14(6-8-16)13-24-20(25)19-17(11-15(22)12-18(19)23)21(24)9-3-2-4-10-21;1-10-15(20)21-9-22-16(10)23-11-7-12-14(13(19)8-11)17(25)24-18(12)5-3-2-4-6-18;1-21-13-4-2-10(3-5-13)8-19-9-11-6-12(17)7-14(18)15(11)16(19)20;1-14-9(13)8-5(4-10)2-6(11)3-7(8)12;1-5-3-6(10)4-7(11)8(5)9(12)13-2;1-4-2-5(9)3-6(10)7(4)8(11)12;1-10-8-4-2-7(6-9)3-5-8;1-2/h8-11,14-15H,5-7,12-13,16H2,1-4H3,(H,28,31);5-8,11-12H,2-4,9-10,13H2,1H3;7-9H,2-6H2,1H3,(H,24,25)(H3,20,21,22,23);2-7H,8-9H2,1H3;2-3H,4H2,1H3;3-4H,1-2H3;2-3H,1H3,(H,11,12);2-5H,6,9H2,1H3;1H3/i;;;;;;;;1D
• InChIKey: BEKYICAFDWRGBW-HDXUJGPXSA-N
• XLogP: 28.60
• TPSA: 345.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2542.70
LogP ≤ 5	28.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate?

The IUPAC name of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate (CID 157323391) is 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate.

What is the SMILES notation for 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate?

The canonical SMILES for 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate is COC(=O)c1c(C)cc(Br)cc1F.COC(=O)c1c(F)cc(Br)cc1CBr.COc1ccc(CN)cc1.COc1ccc(CN2C(=O)c3c(F)cc(Br)cc3C23CCCCC3)cc1.COc1ccc(CN2C(=O)c3c(F)cc(NC(=O)OC(C)(C)C)cc3C23CCCCC3)cc1.COc1ccc(CN2Cc3cc(Br)cc(F)c3C2=O)cc1.Cc1c(N)ncnc1Nc1cc(F)c2c(c1)C1(CCCCC1)NC2=O.Cc1cc(Br)cc(F)c1C(=O)O.[2H]CF.

What is the InChIKey of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate?

The InChIKey is BEKYICAFDWRGBW-HDXUJGPXSA-N. The full InChI is InChI=1S/C26H31FN2O4.C21H21BrFNO2.C18H20FN5O.C16H13BrFNO2.C9H7Br2FO2.C9H8BrFO2.C8H6BrFO2.C8H11NO.CH3F/c1-25(2,3)33-24(31)28-18-14-20-22(21(27)15-18)23(30)29(26(20)12-6-5-7-13-26)16-17-8-10-19(32-4)11-9-17;1-26-16-7-5-14(6-8-16)13-24-20(25)19-17(11-15(22)12-18(19)23)21(24)9-3-2-4-10-21;1-10-15(20)21-9-22-16(10)23-11-7-12-14(13(19)8-11)17(25)24-18(12)5-3-2-4-6-18;1-21-13-4-2-10(3-5-13)8-19-9-11-6-12(17)7-14(18)15(11)16(19)20;1-14-9(13)8-5(4-10)2-6(11)3-7(8)12;1-5-3-6(10)4-7(11)8(5)9(12)13-2;1-4-2-5(9)3-6(10)7(4)8(11)12;1-10-8-4-2-7(6-9)3-5-8;1-2/h8-11,14-15H,5-7,12-13,16H2,1-4H3,(H,28,31);5-8,11-12H,2-4,9-10,13H2,1H3;7-9H,2-6H2,1H3,(H,24,25)(H3,20,21,22,23);2-7H,8-9H2,1H3;2-3H,4H2,1H3;3-4H,1-2H3;2-3H,1H3,(H,11,12);2-5H,6,9H2,1H3;1H3/i;;;;;;;;1D.

What are the key properties of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate?

5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate has a molecular weight of 2542.70 g/mol, XLogP of 28.60, 18 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate is sourced from PubChem (CID 157323391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).