3-azabicyclo[3.1.0]hexane;(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;dihydrochloride

C48H49BrCl4F2N10O4 — CID 157391569

About 3-azabicyclo[3.1.0]hexane;(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;dihydrochloride

3-azabicyclo[3.1.0]hexane;(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;dihydrochloride (PubChem CID 157391569) has the molecular formula C48H49BrCl4F2N10O4 and a molecular weight of 1089.70 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexane;(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;dihydrochloride.

Molecular Properties

• Compound Name: 3-azabicyclo[3.1.0]hexane;(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;dihydrochloride
• PubChem CID: 157391569
• Molecular Formula: C48H49BrCl4F2N10O4
• Molecular Weight: 1089.70 g/mol
• Exact Mass: 1086.18
• IUPAC Name: 3-azabicyclo[3.1.0]hexane;(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;dihydrochloride
• SMILES: C1NCC2CC12.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CBr.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CC2CC2C1.Cl.Cl
• InChI: InChI=1S/C24H23ClFN5O2.C19H15BrClFN4O2.C5H9N.2ClH/c1-33-22-10-20-17(24(28-13-27-20)29-16-4-5-19(26)18(25)8-16)9-21(22)30-23(32)3-2-6-31-11-14-7-15(14)12-31;1-28-17-9-15-12(8-16(17)26-18(27)3-2-6-20)19(24-10-23-15)25-11-4-5-14(22)13(21)7-11;1-4-2-6-3-5(1)4;;/h2-5,8-10,13-15H,6-7,11-12H2,1H3,(H,30,32)(H,27,28,29);2-5,7-10H,6H2,1H3,(H,26,27)(H,23,24,25);4-6H,1-3H2;2*1H/b2*3-2+
• InChIKey: FCGCJNXRFAWEEH-PUTDEVHMSA-N
• XLogP: 10.75
• TPSA: 167.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.70
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexane;(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;dihydrochloride?

The IUPAC name of 3-azabicyclo[3.1.0]hexane;(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;dihydrochloride (CID 157391569) is 3-azabicyclo[3.1.0]hexane;(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;dihydrochloride.

What is the SMILES notation for 3-azabicyclo[3.1.0]hexane;(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;dihydrochloride?

The canonical SMILES for 3-azabicyclo[3.1.0]hexane;(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;dihydrochloride is C1NCC2CC12.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CBr.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CC2CC2C1.Cl.Cl.

What is the InChIKey of 3-azabicyclo[3.1.0]hexane;(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;dihydrochloride?

The InChIKey is FCGCJNXRFAWEEH-PUTDEVHMSA-N. The full InChI is InChI=1S/C24H23ClFN5O2.C19H15BrClFN4O2.C5H9N.2ClH/c1-33-22-10-20-17(24(28-13-27-20)29-16-4-5-19(26)18(25)8-16)9-21(22)30-23(32)3-2-6-31-11-14-7-15(14)12-31;1-28-17-9-15-12(8-16(17)26-18(27)3-2-6-20)19(24-10-23-15)25-11-4-5-14(22)13(21)7-11;1-4-2-6-3-5(1)4;;/h2-5,8-10,13-15H,6-7,11-12H2,1H3,(H,30,32)(H,27,28,29);2-5,7-10H,6H2,1H3,(H,26,27)(H,23,24,25);4-6H,1-3H2;2*1H/b2*3-2+;;;.

What are the key properties of 3-azabicyclo[3.1.0]hexane;(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;dihydrochloride?

3-azabicyclo[3.1.0]hexane;(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;dihydrochloride has a molecular weight of 1089.70 g/mol, XLogP of 10.75, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azabicyclo[3.1.0]hexane;(E)-4-(3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;(E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide;dihydrochloride is sourced from PubChem (CID 157391569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).