N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;acetyl chloride;N-[1-[3-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]phenyl]methyl]carbamate;dichloromethane;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid

C123H109BBrCl3F8N12O20 — CID 160589734

About N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;acetyl chloride;N-[1-[3-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]phenyl]methyl]carbamate;dichloromethane;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid

N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;acetyl chloride;N-[1-[3-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]phenyl]methyl]carbamate;dichloromethane;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid (PubChem CID 160589734) has the molecular formula C123H109BBrCl3F8N12O20 and a molecular weight of 2424.35 g/mol. Its IUPAC name is N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;acetyl chloride;N-[1-[3-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]phenyl]methyl]carbamate;dichloromethane;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;acetyl chloride;N-[1-[3-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]phenyl]methyl]carbamate;dichloromethane;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
• PubChem CID: 160589734
• Molecular Formula: C123H109BBrCl3F8N12O20
• Molecular Weight: 2424.35 g/mol
• Exact Mass: 2420.61
• IUPAC Name: N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;acetyl chloride;N-[1-[3-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]phenyl]methyl]carbamate;dichloromethane;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
• SMILES: CC(=O)Cl.CC(=O)NCc1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.CC(C)(C)OC(=O)NCc1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.CC(C)(C)OC(=O)NCc1cccc(B(O)O)c1.ClCCl.NCc1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.O=C(Nc1cc2ccccc2c(Br)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
• InChI: InChI=1S/C32H29F2N3O5.C29H23F2N3O4.C27H21F2N3O3.C20H13BrF2N2O3.C12H18BNO4.C2H3ClO.CH2Cl2/c1-30(2,3)42-29(39)35-18-19-7-6-9-21(15-19)27-23-10-5-4-8-20(23)16-26(36-27)37-28(38)31(13-14-31)22-11-12-24-25(17-22)41-32(33,34)40-24;1-17(35)32-16-18-5-4-7-20(13-18)26-22-8-3-2-6-19(22)14-25(33-26)34-27(36)28(11-12-28)21-9-10-23-24(15-21)38-29(30,31)37-23;28-27(29)34-21-9-8-19(14-22(21)35-27)26(10-11-26)25(33)32-23-13-17-5-1-2-7-20(17)24(31-23)18-6-3-4-16(12-18)15-30;21-17-13-4-2-1-3-11(13)9-16(24-17)25-18(26)19(7-8-19)12-5-6-14-15(10-12)28-20(22,23)27-14;1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17;1-2(3)4;2-1-3/h4-12,15-17H,13-14,18H2,1-3H3,(H,35,39)(H,36,37,38);2-10,13-15H,11-12,16H2,1H3,(H,32,35)(H,33,34,36);1-9,12-14H,10-11,15,30H2,(H,31,32,33);1-6,9-10H,7-8H2,(H,24,25,26);4-7,16-17H,8H2,1-3H3,(H,14,15);1H3;1H2
• InChIKey: RCVSZGPFPRHJCZ-UHFFFAOYSA-N
• XLogP: 25.37
• TPSA: 431.11 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2424.35
LogP ≤ 5	25.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;acetyl chloride;N-[1-[3-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]phenyl]methyl]carbamate;dichloromethane;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?

The IUPAC name of N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;acetyl chloride;N-[1-[3-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]phenyl]methyl]carbamate;dichloromethane;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid (CID 160589734) is N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;acetyl chloride;N-[1-[3-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]phenyl]methyl]carbamate;dichloromethane;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid.

What is the SMILES notation for N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;acetyl chloride;N-[1-[3-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]phenyl]methyl]carbamate;dichloromethane;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?

The canonical SMILES for N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;acetyl chloride;N-[1-[3-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]phenyl]methyl]carbamate;dichloromethane;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid is CC(=O)Cl.CC(=O)NCc1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.CC(C)(C)OC(=O)NCc1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.CC(C)(C)OC(=O)NCc1cccc(B(O)O)c1.ClCCl.NCc1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.O=C(Nc1cc2ccccc2c(Br)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.

What is the InChIKey of N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;acetyl chloride;N-[1-[3-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]phenyl]methyl]carbamate;dichloromethane;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?

The InChIKey is RCVSZGPFPRHJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O5.C29H23F2N3O4.C27H21F2N3O3.C20H13BrF2N2O3.C12H18BNO4.C2H3ClO.CH2Cl2/c1-30(2,3)42-29(39)35-18-19-7-6-9-21(15-19)27-23-10-5-4-8-20(23)16-26(36-27)37-28(38)31(13-14-31)22-11-12-24-25(17-22)41-32(33,34)40-24;1-17(35)32-16-18-5-4-7-20(13-18)26-22-8-3-2-6-19(22)14-25(33-26)34-27(36)28(11-12-28)21-9-10-23-24(15-21)38-29(30,31)37-23;28-27(29)34-21-9-8-19(14-22(21)35-27)26(10-11-26)25(33)32-23-13-17-5-1-2-7-20(17)24(31-23)18-6-3-4-16(12-18)15-30;21-17-13-4-2-1-3-11(13)9-16(24-17)25-18(26)19(7-8-19)12-5-6-14-15(10-12)28-20(22,23)27-14;1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17;1-2(3)4;2-1-3/h4-12,15-17H,13-14,18H2,1-3H3,(H,35,39)(H,36,37,38);2-10,13-15H,11-12,16H2,1H3,(H,32,35)(H,33,34,36);1-9,12-14H,10-11,15,30H2,(H,31,32,33);1-6,9-10H,7-8H2,(H,24,25,26);4-7,16-17H,8H2,1-3H3,(H,14,15);1H3;1H2.

What are the key properties of N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;acetyl chloride;N-[1-[3-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]phenyl]methyl]carbamate;dichloromethane;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid?

N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;acetyl chloride;N-[1-[3-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]phenyl]methyl]carbamate;dichloromethane;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid has a molecular weight of 2424.35 g/mol, XLogP of 25.37, 23 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;acetyl chloride;N-[1-[3-(aminomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl N-[[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]phenyl]methyl]carbamate;dichloromethane;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid is sourced from PubChem (CID 160589734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).