2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,5,11,11a-hexahydro-[1,4]diazepino[1,7-a]indol-9-yl]-2-oxoacetamide

C30H29FN6O2 — CID 167142435

About 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,5,11,11a-hexahydro-[1,4]diazepino[1,7-a]indol-9-yl]-2-oxoacetamide

2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,5,11,11a-hexahydro-[1,4]diazepino[1,7-a]indol-9-yl]-2-oxoacetamide (PubChem CID 167142435) has the molecular formula C30H29FN6O2 and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,5,11,11a-hexahydro-[1,4]diazepino[1,7-a]indol-9-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,5,11,11a-hexahydro-[1,4]diazepino[1,7-a]indol-9-yl]-2-oxoacetamide
• PubChem CID: 167142435
• Molecular Formula: C30H29FN6O2
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.23
• IUPAC Name: 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,5,11,11a-hexahydro-[1,4]diazepino[1,7-a]indol-9-yl]-2-oxoacetamide
• SMILES: Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc3c(c2)CC2CCN(c4ncc(F)cn4)CCN32)n1C
• InChI: InChI=1S/C30H29FN6O2/c1-19-14-25(20-6-4-3-5-7-20)27(35(19)2)28(38)29(39)34-23-8-9-26-21(15-23)16-24-10-11-36(12-13-37(24)26)30-32-17-22(31)18-33-30/h3-9,14-15,17-18,24H,10-13,16H2,1-2H3,(H,34,39)
• InChIKey: SSDRQGJLXDXAGQ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,5,11,11a-hexahydro-[1,4]diazepino[1,7-a]indol-9-yl]-2-oxoacetamide?

The IUPAC name of 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,5,11,11a-hexahydro-[1,4]diazepino[1,7-a]indol-9-yl]-2-oxoacetamide (CID 167142435) is 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,5,11,11a-hexahydro-[1,4]diazepino[1,7-a]indol-9-yl]-2-oxoacetamide.

What is the SMILES notation for 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,5,11,11a-hexahydro-[1,4]diazepino[1,7-a]indol-9-yl]-2-oxoacetamide?

The canonical SMILES for 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,5,11,11a-hexahydro-[1,4]diazepino[1,7-a]indol-9-yl]-2-oxoacetamide is Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc3c(c2)CC2CCN(c4ncc(F)cn4)CCN32)n1C.

What is the InChIKey of 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,5,11,11a-hexahydro-[1,4]diazepino[1,7-a]indol-9-yl]-2-oxoacetamide?

The InChIKey is SSDRQGJLXDXAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O2/c1-19-14-25(20-6-4-3-5-7-20)27(35(19)2)28(38)29(39)34-23-8-9-26-21(15-23)16-24-10-11-36(12-13-37(24)26)30-32-17-22(31)18-33-30/h3-9,14-15,17-18,24H,10-13,16H2,1-2H3,(H,34,39).

What are the key properties of 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,5,11,11a-hexahydro-[1,4]diazepino[1,7-a]indol-9-yl]-2-oxoacetamide?

2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,5,11,11a-hexahydro-[1,4]diazepino[1,7-a]indol-9-yl]-2-oxoacetamide has a molecular weight of 524.60 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[3-(5-fluoropyrimidin-2-yl)-1,2,4,5,11,11a-hexahydro-[1,4]diazepino[1,7-a]indol-9-yl]-2-oxoacetamide is sourced from PubChem (CID 167142435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).