[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium

C23H28ClN2O3+ — CID 9348938

About [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium

[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium (PubChem CID 9348938) has the molecular formula C23H28ClN2O3+ and a molecular weight of 415.94 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium
• PubChem CID: 9348938
• Molecular Formula: C23H28ClN2O3+
• Molecular Weight: 415.94 g/mol
• Exact Mass: 415.18
• IUPAC Name: [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium
• SMILES: C[C@H]([NH2+]CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H27ClN2O3/c1-16(17-5-8-19(24)9-6-17)25-15-23(27)26-11-2-4-20(26)18-7-10-21-22(14-18)29-13-3-12-28-21/h5-10,14,16,20,25H,2-4,11-13,15H2,1H3/p+1/t16-,20+/m0/s1
• InChIKey: PQVGRBNELSTODB-OXJNMPFZSA-O
• XLogP: 3.49
• TPSA: 55.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.94
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium?

The IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium (CID 9348938) is [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium.

What is the SMILES notation for [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium?

The canonical SMILES for [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium is C[C@H]([NH2+]CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1ccc(Cl)cc1.

What is the InChIKey of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium?

The InChIKey is PQVGRBNELSTODB-OXJNMPFZSA-O. The full InChI is InChI=1S/C23H27ClN2O3/c1-16(17-5-8-19(24)9-6-17)25-15-23(27)26-11-2-4-20(26)18-7-10-21-22(14-18)29-13-3-12-28-21/h5-10,14,16,20,25H,2-4,11-13,15H2,1H3/p+1/t16-,20+/m0/s1.

What are the key properties of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium?

[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium has a molecular weight of 415.94 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 9348938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).