(3R,5S)-7-[2-cyclopropyl-6-[di(propan-2-yloxy)phosphorylmethoxy]-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

C32H39FNO8P — CID 90862838

About (3R,5S)-7-[2-cyclopropyl-6-[di(propan-2-yloxy)phosphorylmethoxy]-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

(3R,5S)-7-[2-cyclopropyl-6-[di(propan-2-yloxy)phosphorylmethoxy]-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 90862838) has the molecular formula C32H39FNO8P and a molecular weight of 615.64 g/mol. Its IUPAC name is (3R,5S)-7-[2-cyclopropyl-6-[di(propan-2-yloxy)phosphorylmethoxy]-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: (3R,5S)-7-[2-cyclopropyl-6-[di(propan-2-yloxy)phosphorylmethoxy]-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 90862838
• Molecular Formula: C32H39FNO8P
• Molecular Weight: 615.64 g/mol
• Exact Mass: 615.24
• IUPAC Name: (3R,5S)-7-[2-cyclopropyl-6-[di(propan-2-yloxy)phosphorylmethoxy]-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: CC(C)OP(=O)(COc1ccc2nc(C3CC3)c(C=C[C@@H](O)C[C@@H](O)CC(=O)O)c(-c3ccc(F)cc3)c2c1)OC(C)C
• InChI: InChI=1S/C32H39FNO8P/c1-19(2)41-43(39,42-20(3)4)18-40-26-12-14-29-28(17-26)31(21-7-9-23(33)10-8-21)27(32(34-29)22-5-6-22)13-11-24(35)15-25(36)16-30(37)38/h7-14,17,19-20,22,24-25,35-36H,5-6,15-16,18H2,1-4H3,(H,37,38)/t24-,25-/m1/s1
• InChIKey: HGMYJBHNNKCUOJ-JWQCQUIFSA-N
• XLogP: 6.90
• TPSA: 135.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.64
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[2-cyclopropyl-6-[di(propan-2-yloxy)phosphorylmethoxy]-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of (3R,5S)-7-[2-cyclopropyl-6-[di(propan-2-yloxy)phosphorylmethoxy]-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid (CID 90862838) is (3R,5S)-7-[2-cyclopropyl-6-[di(propan-2-yloxy)phosphorylmethoxy]-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for (3R,5S)-7-[2-cyclopropyl-6-[di(propan-2-yloxy)phosphorylmethoxy]-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for (3R,5S)-7-[2-cyclopropyl-6-[di(propan-2-yloxy)phosphorylmethoxy]-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)OP(=O)(COc1ccc2nc(C3CC3)c(C=C[C@@H](O)C[C@@H](O)CC(=O)O)c(-c3ccc(F)cc3)c2c1)OC(C)C.

What is the InChIKey of (3R,5S)-7-[2-cyclopropyl-6-[di(propan-2-yloxy)phosphorylmethoxy]-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is HGMYJBHNNKCUOJ-JWQCQUIFSA-N. The full InChI is InChI=1S/C32H39FNO8P/c1-19(2)41-43(39,42-20(3)4)18-40-26-12-14-29-28(17-26)31(21-7-9-23(33)10-8-21)27(32(34-29)22-5-6-22)13-11-24(35)15-25(36)16-30(37)38/h7-14,17,19-20,22,24-25,35-36H,5-6,15-16,18H2,1-4H3,(H,37,38)/t24-,25-/m1/s1.

What are the key properties of (3R,5S)-7-[2-cyclopropyl-6-[di(propan-2-yloxy)phosphorylmethoxy]-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?

(3R,5S)-7-[2-cyclopropyl-6-[di(propan-2-yloxy)phosphorylmethoxy]-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 615.64 g/mol, XLogP of 6.90, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-7-[2-cyclopropyl-6-[di(propan-2-yloxy)phosphorylmethoxy]-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 90862838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).