5-[(7S)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-1-(2-methoxyethyl)-1,3,5-triazocan-2-one

C23H28BrClN4O3 — CID 177214801

About 5-[(7S)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-1-(2-methoxyethyl)-1,3,5-triazocan-2-one

5-[(7S)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-1-(2-methoxyethyl)-1,3,5-triazocan-2-one (PubChem CID 177214801) has the molecular formula C23H28BrClN4O3 and a molecular weight of 523.86 g/mol. Its IUPAC name is 5-[(7S)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-1-(2-methoxyethyl)-1,3,5-triazocan-2-one.

Molecular Properties

• Compound Name: 5-[(7S)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-1-(2-methoxyethyl)-1,3,5-triazocan-2-one
• PubChem CID: 177214801
• Molecular Formula: C23H28BrClN4O3
• Molecular Weight: 523.86 g/mol
• Exact Mass: 522.10
• IUPAC Name: 5-[(7S)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-1-(2-methoxyethyl)-1,3,5-triazocan-2-one
• SMILES: COCCN1CCCN([C@H]2CCc3cc(-c4cccc(Br)c4Cl)nc(OC)c32)CNC1=O
• InChI: InChI=1S/C23H28BrClN4O3/c1-31-12-11-28-9-4-10-29(14-26-23(28)30)19-8-7-15-13-18(27-22(32-2)20(15)19)16-5-3-6-17(24)21(16)25/h3,5-6,13,19H,4,7-12,14H2,1-2H3,(H,26,30)/t19-/m0/s1
• InChIKey: ALNCUTXKMJMMME-IBGZPJMESA-N
• XLogP: 4.48
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.86
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(7S)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-1-(2-methoxyethyl)-1,3,5-triazocan-2-one?

The IUPAC name of 5-[(7S)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-1-(2-methoxyethyl)-1,3,5-triazocan-2-one (CID 177214801) is 5-[(7S)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-1-(2-methoxyethyl)-1,3,5-triazocan-2-one.

What is the SMILES notation for 5-[(7S)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-1-(2-methoxyethyl)-1,3,5-triazocan-2-one?

The canonical SMILES for 5-[(7S)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-1-(2-methoxyethyl)-1,3,5-triazocan-2-one is COCCN1CCCN([C@H]2CCc3cc(-c4cccc(Br)c4Cl)nc(OC)c32)CNC1=O.

What is the InChIKey of 5-[(7S)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-1-(2-methoxyethyl)-1,3,5-triazocan-2-one?

The InChIKey is ALNCUTXKMJMMME-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28BrClN4O3/c1-31-12-11-28-9-4-10-29(14-26-23(28)30)19-8-7-15-13-18(27-22(32-2)20(15)19)16-5-3-6-17(24)21(16)25/h3,5-6,13,19H,4,7-12,14H2,1-2H3,(H,26,30)/t19-/m0/s1.

What are the key properties of 5-[(7S)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-1-(2-methoxyethyl)-1,3,5-triazocan-2-one?

5-[(7S)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-1-(2-methoxyethyl)-1,3,5-triazocan-2-one has a molecular weight of 523.86 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7S)-3-(3-bromo-2-chlorophenyl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-1-(2-methoxyethyl)-1,3,5-triazocan-2-one is sourced from PubChem (CID 177214801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).