methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate

C23H28FN3O4 — CID 11676315

About methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate

methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate (PubChem CID 11676315) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate
• PubChem CID: 11676315
• Molecular Formula: C23H28FN3O4
• Molecular Weight: 429.49 g/mol
• Exact Mass: 429.21
• IUPAC Name: methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate
• SMILES: COC(=O)COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](c3cc(CF)ccn3)CN1CC2
• InChI: InChI=1S/C23H28FN3O4/c1-29-21-9-16-15(8-22(21)31-13-23(28)30-2)4-6-27-12-17(18(25)10-20(16)27)19-7-14(11-24)3-5-26-19/h3,5,7-9,17-18,20H,4,6,10-13,25H2,1-2H3/t17-,18-,20-/m0/s1
• InChIKey: URGJHBRKKQVCBZ-BJLQDIEVSA-N
• XLogP: 2.53
• TPSA: 86.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.49
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate?

The IUPAC name of methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate (CID 11676315) is methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate.

What is the SMILES notation for methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate?

The canonical SMILES for methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate is COC(=O)COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](c3cc(CF)ccn3)CN1CC2.

What is the InChIKey of methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate?

The InChIKey is URGJHBRKKQVCBZ-BJLQDIEVSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-29-21-9-16-15(8-22(21)31-13-23(28)30-2)4-6-27-12-17(18(25)10-20(16)27)19-7-14(11-24)3-5-26-19/h3,5,7-9,17-18,20H,4,6,10-13,25H2,1-2H3/t17-,18-,20-/m0/s1.

What are the key properties of methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate?

methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate has a molecular weight of 429.49 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S,3S,11bS)-2-amino-3-[4-(fluoromethyl)-2-pyridinyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]acetate is sourced from PubChem (CID 11676315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).