9-(4-chloro-2-fluorophenyl)-3-[1-[2-(dimethylamino)ethyl]pyrrolidine-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C27H31ClFN5O3 — CID 77303698

About 9-(4-chloro-2-fluorophenyl)-3-[1-[2-(dimethylamino)ethyl]pyrrolidine-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

9-(4-chloro-2-fluorophenyl)-3-[1-[2-(dimethylamino)ethyl]pyrrolidine-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 77303698) has the molecular formula C27H31ClFN5O3 and a molecular weight of 528.03 g/mol. Its IUPAC name is 9-(4-chloro-2-fluorophenyl)-3-[1-[2-(dimethylamino)ethyl]pyrrolidine-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

• Compound Name: 9-(4-chloro-2-fluorophenyl)-3-[1-[2-(dimethylamino)ethyl]pyrrolidine-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
• PubChem CID: 77303698
• Molecular Formula: C27H31ClFN5O3
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.21
• IUPAC Name: 9-(4-chloro-2-fluorophenyl)-3-[1-[2-(dimethylamino)ethyl]pyrrolidine-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
• SMILES: CN(C)CCN1CCCC1C(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4F)ccc3NC(=O)C2C1
• InChI: InChI=1S/C27H31ClFN5O3/c1-31(2)10-11-32-9-3-4-23(32)27(37)33-12-13-34-24(16-33)25(35)30-22-8-5-17(14-20(22)26(34)36)19-7-6-18(28)15-21(19)29/h5-8,14-15,23-24H,3-4,9-13,16H2,1-2H3,(H,30,35)
• InChIKey: FMCZIOAOEZKBIU-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-chloro-2-fluorophenyl)-3-[1-[2-(dimethylamino)ethyl]pyrrolidine-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?

The IUPAC name of 9-(4-chloro-2-fluorophenyl)-3-[1-[2-(dimethylamino)ethyl]pyrrolidine-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 77303698) is 9-(4-chloro-2-fluorophenyl)-3-[1-[2-(dimethylamino)ethyl]pyrrolidine-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

What is the SMILES notation for 9-(4-chloro-2-fluorophenyl)-3-[1-[2-(dimethylamino)ethyl]pyrrolidine-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?

The canonical SMILES for 9-(4-chloro-2-fluorophenyl)-3-[1-[2-(dimethylamino)ethyl]pyrrolidine-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is CN(C)CCN1CCCC1C(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4F)ccc3NC(=O)C2C1.

What is the InChIKey of 9-(4-chloro-2-fluorophenyl)-3-[1-[2-(dimethylamino)ethyl]pyrrolidine-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?

The InChIKey is FMCZIOAOEZKBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O3/c1-31(2)10-11-32-9-3-4-23(32)27(37)33-12-13-34-24(16-33)25(35)30-22-8-5-17(14-20(22)26(34)36)19-7-6-18(28)15-21(19)29/h5-8,14-15,23-24H,3-4,9-13,16H2,1-2H3,(H,30,35).

What are the key properties of 9-(4-chloro-2-fluorophenyl)-3-[1-[2-(dimethylamino)ethyl]pyrrolidine-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?

9-(4-chloro-2-fluorophenyl)-3-[1-[2-(dimethylamino)ethyl]pyrrolidine-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 528.03 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-chloro-2-fluorophenyl)-3-[1-[2-(dimethylamino)ethyl]pyrrolidine-2-carbonyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 77303698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).