(4-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate

C32H32FN3O7 — CID 127045687

About (4-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate

(4-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate (PubChem CID 127045687) has the molecular formula C32H32FN3O7 and a molecular weight of 589.62 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate.

Molecular Properties

• Compound Name: (4-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate
• PubChem CID: 127045687
• Molecular Formula: C32H32FN3O7
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.22
• IUPAC Name: (4-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(CCC(=O)OCc3ccc(F)cc3)nn1)CC2
• InChI: InChI=1S/C32H32FN3O7/c1-39-27-13-11-23-24(16-26(27)37)25(12-7-20-15-28(40-2)31(41-3)32(42-4)30(20)23)36-17-22(34-35-36)10-14-29(38)43-18-19-5-8-21(33)9-6-19/h5-6,8-9,11,13,15-17,25H,7,10,12,14,18H2,1-4H3/t25-/m0/s1
• InChIKey: AMOYHLSAPNOBPS-VWLOTQADSA-N
• XLogP: 4.69
• TPSA: 111.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate?

The IUPAC name of (4-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate (CID 127045687) is (4-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate.

What is the SMILES notation for (4-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate?

The canonical SMILES for (4-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(CCC(=O)OCc3ccc(F)cc3)nn1)CC2.

What is the InChIKey of (4-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate?

The InChIKey is AMOYHLSAPNOBPS-VWLOTQADSA-N. The full InChI is InChI=1S/C32H32FN3O7/c1-39-27-13-11-23-24(16-26(27)37)25(12-7-20-15-28(40-2)31(41-3)32(42-4)30(20)23)36-17-22(34-35-36)10-14-29(38)43-18-19-5-8-21(33)9-6-19/h5-6,8-9,11,13,15-17,25H,7,10,12,14,18H2,1-4H3/t25-/m0/s1.

What are the key properties of (4-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate?

(4-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate has a molecular weight of 589.62 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)methyl 3-[1-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]triazol-4-yl]propanoate is sourced from PubChem (CID 127045687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).