[(3S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]-(2-methoxyethyl)azanium chloride

C21H27ClFN3O4 — CID 10717921

About [(3S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]-(2-methoxyethyl)azanium chloride

[(3S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]-(2-methoxyethyl)azanium chloride (PubChem CID 10717921) has the molecular formula C21H27ClFN3O4 and a molecular weight of 439.92 g/mol. Its IUPAC name is [(3S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]-(2-methoxyethyl)azanium chloride.

Molecular Properties

• Compound Name: [(3S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]-(2-methoxyethyl)azanium chloride
• PubChem CID: 10717921
• Molecular Formula: C21H27ClFN3O4
• Molecular Weight: 439.92 g/mol
• Exact Mass: 439.17
• IUPAC Name: [(3S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]-(2-methoxyethyl)azanium chloride
• SMILES: COCC[NH2+][C@H]1CCN(c2c(F)cn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)C1.[Cl-]
• InChI: InChI=1S/C21H26FN3O4.ClH/c1-12-18-15(13-3-4-13)9-16(21(27)28)20(26)25(18)11-17(22)19(12)24-7-5-14(10-24)23-6-8-29-2;/h9,11,13-14,23H,3-8,10H2,1-2H3,(H,27,28);1H/t14-;/m0./s1
• InChIKey: SLZIXSRSHNEDLH-UQKRIMTDSA-N
• XLogP: -1.88
• TPSA: 87.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.92
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]-(2-methoxyethyl)azanium chloride?

The IUPAC name of [(3S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]-(2-methoxyethyl)azanium chloride (CID 10717921) is [(3S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]-(2-methoxyethyl)azanium chloride.

What is the SMILES notation for [(3S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]-(2-methoxyethyl)azanium chloride?

The canonical SMILES for [(3S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]-(2-methoxyethyl)azanium chloride is COCC[NH2+][C@H]1CCN(c2c(F)cn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)C1.[Cl-].

What is the InChIKey of [(3S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]-(2-methoxyethyl)azanium chloride?

The InChIKey is SLZIXSRSHNEDLH-UQKRIMTDSA-N. The full InChI is InChI=1S/C21H26FN3O4.ClH/c1-12-18-15(13-3-4-13)9-16(21(27)28)20(26)25(18)11-17(22)19(12)24-7-5-14(10-24)23-6-8-29-2;/h9,11,13-14,23H,3-8,10H2,1-2H3,(H,27,28);1H/t14-;/m0./s1.

What are the key properties of [(3S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]-(2-methoxyethyl)azanium chloride?

[(3S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]-(2-methoxyethyl)azanium chloride has a molecular weight of 439.92 g/mol, XLogP of -1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-(7-carboxy-9-cyclopropyl-3-fluoro-1-methyl-6-oxoquinolizin-2-yl)pyrrolidin-3-yl]-(2-methoxyethyl)azanium chloride is sourced from PubChem (CID 10717921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).