(6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid

C21H23ClFNO5 — CID 140879824

About (6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid

(6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid (PubChem CID 140879824) has the molecular formula C21H23ClFNO5 and a molecular weight of 424.87 g/mol. Its IUPAC name is (6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid
• PubChem CID: 140879824
• Molecular Formula: C21H23ClFNO5
• Molecular Weight: 424.87 g/mol
• Exact Mass: 424.13
• IUPAC Name: (6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid
• SMILES: [2H][C@@]1(C(C)C)Cc2cc(OCCCOC)c(Cl)cc2-c2c(F)c(=O)c(C(=O)O)cn21
• InChI: InChI=1S/C21H23ClFNO5/c1-11(2)16-7-12-8-17(29-6-4-5-28-3)15(22)9-13(12)19-18(23)20(25)14(21(26)27)10-24(16)19/h8-11,16H,4-7H2,1-3H3,(H,26,27)/t16-/m0/s1/i16D
• InChIKey: HNQSMPDGYYVMPZ-FQPAXVBOSA-N
• XLogP: 4.17
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.87
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
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 (6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid?

The IUPAC name of (6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid (CID 140879824) is (6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid.

What is the SMILES notation for (6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid?

The canonical SMILES for (6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid is [2H][C@@]1(C(C)C)Cc2cc(OCCCOC)c(Cl)cc2-c2c(F)c(=O)c(C(=O)O)cn21.

What is the InChIKey of (6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid?

The InChIKey is HNQSMPDGYYVMPZ-FQPAXVBOSA-N. The full InChI is InChI=1S/C21H23ClFNO5/c1-11(2)16-7-12-8-17(29-6-4-5-28-3)15(22)9-13(12)19-18(23)20(25)14(21(26)27)10-24(16)19/h8-11,16H,4-7H2,1-3H3,(H,26,27)/t16-/m0/s1/i16D.

What are the key properties of (6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid?

(6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid has a molecular weight of 424.87 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 140879824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).