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

C25H27ClFN5O3 — CID 77303842

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

3-[1-(2-aminoethyl)pyrrolidine-2-carbonyl]-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 77303842) has the molecular formula C25H27ClFN5O3 and a molecular weight of 499.97 g/mol. Its IUPAC name is 3-[1-(2-aminoethyl)pyrrolidine-2-carbonyl]-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

• Compound Name: 3-[1-(2-aminoethyl)pyrrolidine-2-carbonyl]-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
• PubChem CID: 77303842
• Molecular Formula: C25H27ClFN5O3
• Molecular Weight: 499.97 g/mol
• Exact Mass: 499.18
• IUPAC Name: 3-[1-(2-aminoethyl)pyrrolidine-2-carbonyl]-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
• SMILES: NCCN1CCCC1C(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4F)ccc3NC(=O)C2C1
• InChI: InChI=1S/C25H27ClFN5O3/c26-16-4-5-17(19(27)13-16)15-3-6-20-18(12-15)24(34)32-11-10-31(14-22(32)23(33)29-20)25(35)21-2-1-8-30(21)9-7-28/h3-6,12-13,21-22H,1-2,7-11,14,28H2,(H,29,33)
• InChIKey: NLWMAOSNAZEWTF-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 98.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.97
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[1-(2-aminoethyl)pyrrolidine-2-carbonyl]-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 77303842) is 3-[1-(2-aminoethyl)pyrrolidine-2-carbonyl]-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

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

The canonical SMILES for 3-[1-(2-aminoethyl)pyrrolidine-2-carbonyl]-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is NCCN1CCCC1C(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4F)ccc3NC(=O)C2C1.

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

The InChIKey is NLWMAOSNAZEWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c26-16-4-5-17(19(27)13-16)15-3-6-20-18(12-15)24(34)32-11-10-31(14-22(32)23(33)29-20)25(35)21-2-1-8-30(21)9-7-28/h3-6,12-13,21-22H,1-2,7-11,14,28H2,(H,29,33).

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

3-[1-(2-aminoethyl)pyrrolidine-2-carbonyl]-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 499.97 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-aminoethyl)pyrrolidine-2-carbonyl]-9-(4-chloro-2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 77303842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).