benzylazanium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate

C32H33FN2O4 — CID 11214694

About benzylazanium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate

benzylazanium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 11214694) has the molecular formula C32H33FN2O4 and a molecular weight of 528.62 g/mol. Its IUPAC name is benzylazanium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: benzylazanium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 11214694
• Molecular Formula: C32H33FN2O4
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.24
• IUPAC Name: benzylazanium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[NH3+]Cc1ccccc1
• InChI: InChI=1S/C25H24FNO4.C7H9N/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;8-6-7-4-2-1-3-5-7/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);1-5H,6,8H2/b12-11+;/t18-,19-;/m1./s1
• InChIKey: BEHMQJZZCOVOJI-NRFPMOEYSA-N
• XLogP: 3.61
• TPSA: 121.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzylazanium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of benzylazanium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate (CID 11214694) is benzylazanium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for benzylazanium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for benzylazanium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate is O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[NH3+]Cc1ccccc1.

What is the InChIKey of benzylazanium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is BEHMQJZZCOVOJI-NRFPMOEYSA-N. The full InChI is InChI=1S/C25H24FNO4.C7H9N/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;8-6-7-4-2-1-3-5-7/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);1-5H,6,8H2/b12-11+;/t18-,19-;/m1./s1.

What are the key properties of benzylazanium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?

benzylazanium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 528.62 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzylazanium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 11214694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).