ethyl (6S)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C24H30FNO6 — CID 140879831

About ethyl (6S)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

ethyl (6S)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 140879831) has the molecular formula C24H30FNO6 and a molecular weight of 447.50 g/mol. Its IUPAC name is ethyl (6S)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
• PubChem CID: 140879831
• Molecular Formula: C24H30FNO6
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.21
• IUPAC Name: ethyl (6S)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
• SMILES: CCOC(=O)c1cn2c(c(F)c1=O)-c1cc(OC)c(OCCCOC)cc1C[C@H]2C(C)C
• InChI: InChI=1S/C24H30FNO6/c1-6-31-24(28)17-13-26-18(14(2)3)10-15-11-20(32-9-7-8-29-4)19(30-5)12-16(15)22(26)21(25)23(17)27/h11-14,18H,6-10H2,1-5H3/t18-/m0/s1
• InChIKey: XRKZFSMLQCOGEP-SFHVURJKSA-N
• XLogP: 4.01
• TPSA: 75.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

The IUPAC name of ethyl (6S)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 140879831) is ethyl (6S)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

What is the SMILES notation for ethyl (6S)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

The canonical SMILES for ethyl (6S)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)c1cn2c(c(F)c1=O)-c1cc(OC)c(OCCCOC)cc1C[C@H]2C(C)C.

What is the InChIKey of ethyl (6S)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

The InChIKey is XRKZFSMLQCOGEP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30FNO6/c1-6-31-24(28)17-13-26-18(14(2)3)10-15-11-20(32-9-7-8-29-4)19(30-5)12-16(15)22(26)21(25)23(17)27/h11-14,18H,6-10H2,1-5H3/t18-/m0/s1.

What are the key properties of ethyl (6S)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?

ethyl (6S)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 447.50 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 140879831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).