2-[(1S,5R,6S,10'S,12'R)-5'-bromo-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]-N-(4-cyclopropyl-2-fluorophenyl)acetamide

C32H30BrFN8O4 — CID 176829731

About 2-[(1S,5R,6S,10'S,12'R)-5'-bromo-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]-N-(4-cyclopropyl-2-fluorophenyl)acetamide

2-[(1S,5R,6S,10'S,12'R)-5'-bromo-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]-N-(4-cyclopropyl-2-fluorophenyl)acetamide (PubChem CID 176829731) has the molecular formula C32H30BrFN8O4 and a molecular weight of 689.55 g/mol. Its IUPAC name is 2-[(1S,5R,6S,10'S,12'R)-5'-bromo-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]-N-(4-cyclopropyl-2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1S,5R,6S,10'S,12'R)-5'-bromo-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]-N-(4-cyclopropyl-2-fluorophenyl)acetamide
• PubChem CID: 176829731
• Molecular Formula: C32H30BrFN8O4
• Molecular Weight: 689.55 g/mol
• Exact Mass: 688.16
• IUPAC Name: 2-[(1S,5R,6S,10'S,12'R)-5'-bromo-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]-N-(4-cyclopropyl-2-fluorophenyl)acetamide
• SMILES: Cc1ncnc(C(=O)N2CC[C@]3(c4c(n(CC(=O)Nc5ccc(C6CC6)cc5F)c5nc(Br)nn5c4=O)[C@H]4C[C@H]43)[C@@H]3CC[C@@H]32)c1O
• InChI: InChI=1S/C32H30BrFN8O4/c1-14-27(44)25(36-13-35-14)29(46)40-9-8-32(18-5-7-22(18)40)19-11-17(19)26-24(32)28(45)42-31(38-30(33)39-42)41(26)12-23(43)37-21-6-4-16(10-20(21)34)15-2-3-15/h4,6,10,13,15,17-19,22,44H,2-3,5,7-9,11-12H2,1H3,(H,37,43)/t17-,18+,19+,22-,32-/m0/s1
• InChIKey: HAYDTJAKHHXWNQ-JACWUGEMSA-N
• XLogP: 3.79
• TPSA: 147.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.55
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R,6S,10'S,12'R)-5'-bromo-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]-N-(4-cyclopropyl-2-fluorophenyl)acetamide?

The IUPAC name of 2-[(1S,5R,6S,10'S,12'R)-5'-bromo-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]-N-(4-cyclopropyl-2-fluorophenyl)acetamide (CID 176829731) is 2-[(1S,5R,6S,10'S,12'R)-5'-bromo-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]-N-(4-cyclopropyl-2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(1S,5R,6S,10'S,12'R)-5'-bromo-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]-N-(4-cyclopropyl-2-fluorophenyl)acetamide?

The canonical SMILES for 2-[(1S,5R,6S,10'S,12'R)-5'-bromo-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]-N-(4-cyclopropyl-2-fluorophenyl)acetamide is Cc1ncnc(C(=O)N2CC[C@]3(c4c(n(CC(=O)Nc5ccc(C6CC6)cc5F)c5nc(Br)nn5c4=O)[C@H]4C[C@H]43)[C@@H]3CC[C@@H]32)c1O.

What is the InChIKey of 2-[(1S,5R,6S,10'S,12'R)-5'-bromo-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]-N-(4-cyclopropyl-2-fluorophenyl)acetamide?

The InChIKey is HAYDTJAKHHXWNQ-JACWUGEMSA-N. The full InChI is InChI=1S/C32H30BrFN8O4/c1-14-27(44)25(36-13-35-14)29(46)40-9-8-32(18-5-7-22(18)40)19-11-17(19)26-24(32)28(45)42-31(38-30(33)39-42)41(26)12-23(43)37-21-6-4-16(10-20(21)34)15-2-3-15/h4,6,10,13,15,17-19,22,44H,2-3,5,7-9,11-12H2,1H3,(H,37,43)/t17-,18+,19+,22-,32-/m0/s1.

What are the key properties of 2-[(1S,5R,6S,10'S,12'R)-5'-bromo-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]-N-(4-cyclopropyl-2-fluorophenyl)acetamide?

2-[(1S,5R,6S,10'S,12'R)-5'-bromo-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]-N-(4-cyclopropyl-2-fluorophenyl)acetamide has a molecular weight of 689.55 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,5R,6S,10'S,12'R)-5'-bromo-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]-N-(4-cyclopropyl-2-fluorophenyl)acetamide is sourced from PubChem (CID 176829731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).