2-(2-chloro-6-fluorophenyl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide

C30H30ClFN4O3 — CID 5185309

About 2-(2-chloro-6-fluorophenyl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide

2-(2-chloro-6-fluorophenyl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide (PubChem CID 5185309) has the molecular formula C30H30ClFN4O3 and a molecular weight of 549.05 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-chloro-6-fluorophenyl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• PubChem CID: 5185309
• Molecular Formula: C30H30ClFN4O3
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.20
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• SMILES: O=C(Cc1c(F)cccc1Cl)Nc1cc(C(=O)N2CCCC2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C30H30ClFN4O3/c31-23-5-3-6-24(32)22(23)15-28(37)33-25-14-20(30(39)34-11-1-2-12-34)9-10-27(25)35-16-19-13-21(18-35)26-7-4-8-29(38)36(26)17-19/h3-10,14,19,21H,1-2,11-13,15-18H2,(H,33,37)
• InChIKey: JYRUYJCWNPNHBV-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 74.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide?

The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide (CID 5185309) is 2-(2-chloro-6-fluorophenyl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide.

What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide?

The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide is O=C(Cc1c(F)cccc1Cl)Nc1cc(C(=O)N2CCCC2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide?

The InChIKey is JYRUYJCWNPNHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O3/c31-23-5-3-6-24(32)22(23)15-28(37)33-25-14-20(30(39)34-11-1-2-12-34)9-10-27(25)35-16-19-13-21(18-35)26-7-4-8-29(38)36(26)17-19/h3-10,14,19,21H,1-2,11-13,15-18H2,(H,33,37).

What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide?

2-(2-chloro-6-fluorophenyl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide has a molecular weight of 549.05 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 5185309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).