N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

C89H72BBrF6N6O17 — CID 161397665

About N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid (PubChem CID 161397665) has the molecular formula C89H72BBrF6N6O17 and a molecular weight of 1702.28 g/mol. Its IUPAC name is N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
• PubChem CID: 161397665
• Molecular Formula: C89H72BBrF6N6O17
• Molecular Weight: 1702.28 g/mol
• Exact Mass: 1700.41
• IUPAC Name: N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
• SMILES: CC(C)(C)OC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.CC(C)(C)OC(=O)c1cccc(B(O)O)c1.O=C(Nc1cc2ccccc2c(Br)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C(O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1
• InChI: InChI=1S/C31H26F2N2O5.C27H18F2N2O5.C20H13BrF2N2O3.C11H15BO4/c1-29(2,3)40-27(36)20-9-6-8-19(15-20)26-22-10-5-4-7-18(22)16-25(34-26)35-28(37)30(13-14-30)21-11-12-23-24(17-21)39-31(32,33)38-23;28-27(29)35-20-9-8-18(14-21(20)36-27)26(10-11-26)25(34)31-22-13-15-4-1-2-7-19(15)23(30-22)16-5-3-6-17(12-16)24(32)33;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;1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15/h4-12,15-17H,13-14H2,1-3H3,(H,34,35,37);1-9,12-14H,10-11H2,(H,32,33)(H,30,31,34);1-6,9-10H,7-8H2,(H,24,25,26);4-7,14-15H,1-3H3
• InChIKey: VTUXIWZDDLJYQU-UHFFFAOYSA-N
• XLogP: 17.75
• TPSA: 311.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1702.28
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?

The IUPAC name of N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid (CID 161397665) is N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid.

What is the SMILES notation for N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?

The canonical SMILES for N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid is CC(C)(C)OC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.CC(C)(C)OC(=O)c1cccc(B(O)O)c1.O=C(Nc1cc2ccccc2c(Br)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C(O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.

What is the InChIKey of N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?

The InChIKey is VTUXIWZDDLJYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N2O5.C27H18F2N2O5.C20H13BrF2N2O3.C11H15BO4/c1-29(2,3)40-27(36)20-9-6-8-19(15-20)26-22-10-5-4-7-18(22)16-25(34-26)35-28(37)30(13-14-30)21-11-12-23-24(17-21)39-31(32,33)38-23;28-27(29)35-20-9-8-18(14-21(20)36-27)26(10-11-26)25(34)31-22-13-15-4-1-2-7-19(15)23(30-22)16-5-3-6-17(12-16)24(32)33;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;1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15/h4-12,15-17H,13-14H2,1-3H3,(H,34,35,37);1-9,12-14H,10-11H2,(H,32,33)(H,30,31,34);1-6,9-10H,7-8H2,(H,24,25,26);4-7,14-15H,1-3H3.

What are the key properties of N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?

N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid has a molecular weight of 1702.28 g/mol, XLogP of 17.75, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid is sourced from PubChem (CID 161397665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).