1-bromoisoquinolin-3-amine;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid

C51H35Br2ClF6N4O10 — CID 159647071

About 1-bromoisoquinolin-3-amine;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid

1-bromoisoquinolin-3-amine;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid (PubChem CID 159647071) has the molecular formula C51H35Br2ClF6N4O10 and a molecular weight of 1173.11 g/mol. Its IUPAC name is 1-bromoisoquinolin-3-amine;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-bromoisoquinolin-3-amine;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
• PubChem CID: 159647071
• Molecular Formula: C51H35Br2ClF6N4O10
• Molecular Weight: 1173.11 g/mol
• Exact Mass: 1170.03
• IUPAC Name: 1-bromoisoquinolin-3-amine;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
• SMILES: Nc1cc2ccccc2c(Br)n1.O=C(Cl)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C(Nc1cc2ccccc2c(Br)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
• InChI: InChI=1S/C20H13BrF2N2O3.C11H7ClF2O3.C11H8F2O4.C9H7BrN2/c21-17-13-4-2-1-3-11(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;12-9(15)10(3-4-10)6-1-2-7-8(5-6)17-11(13,14)16-7;12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15;10-9-7-4-2-1-3-6(7)5-8(11)12-9/h1-6,9-10H,7-8H2,(H,24,25,26);1-2,5H,3-4H2;1-2,5H,3-4H2,(H,14,15);1-5H,(H2,11,12)
• InChIKey: MRBYCDAFUOXYSJ-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 190.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.11
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromoisoquinolin-3-amine;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?

The IUPAC name of 1-bromoisoquinolin-3-amine;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid (CID 159647071) is 1-bromoisoquinolin-3-amine;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-bromoisoquinolin-3-amine;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-bromoisoquinolin-3-amine;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid is Nc1cc2ccccc2c(Br)n1.O=C(Cl)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C(Nc1cc2ccccc2c(Br)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.

What is the InChIKey of 1-bromoisoquinolin-3-amine;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?

The InChIKey is MRBYCDAFUOXYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF2N2O3.C11H7ClF2O3.C11H8F2O4.C9H7BrN2/c21-17-13-4-2-1-3-11(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;12-9(15)10(3-4-10)6-1-2-7-8(5-6)17-11(13,14)16-7;12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15;10-9-7-4-2-1-3-6(7)5-8(11)12-9/h1-6,9-10H,7-8H2,(H,24,25,26);1-2,5H,3-4H2;1-2,5H,3-4H2,(H,14,15);1-5H,(H2,11,12).

What are the key properties of 1-bromoisoquinolin-3-amine;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?

1-bromoisoquinolin-3-amine;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid has a molecular weight of 1173.11 g/mol, XLogP of 12.50, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromoisoquinolin-3-amine;N-(1-bromoisoquinolin-3-yl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 159647071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).