(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one

C34H36FIN2O4 — CID 23902538

About (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one

(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23902538) has the molecular formula C34H36FIN2O4 and a molecular weight of 682.57 g/mol. Its IUPAC name is (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23902538
• Molecular Formula: C34H36FIN2O4
• Molecular Weight: 682.57 g/mol
• Exact Mass: 682.17
• IUPAC Name: (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@H]1[C@H](C(C)(C)F)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@]12C(=O)N(Cc1cccc(I)c1)c1ccccc12
• InChI: InChI=1S/C34H36FIN2O4/c1-21-31(33(2,3)35)29(17-30(40)37-19-24-11-5-4-10-23(24)16-26(37)20-39)42-34(21)27-13-6-7-14-28(27)38(32(34)41)18-22-9-8-12-25(36)15-22/h4-15,21,26,29,31,39H,16-20H2,1-3H3/t21-,26-,29+,31-,34+/m0/s1
• InChIKey: CTBQAOWIBQNPJA-DAZWOGHOSA-N
• XLogP: 5.77
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.57
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (CID 23902538) is (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is C[C@H]1[C@H](C(C)(C)F)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@]12C(=O)N(Cc1cccc(I)c1)c1ccccc12.

What is the InChIKey of (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is CTBQAOWIBQNPJA-DAZWOGHOSA-N. The full InChI is InChI=1S/C34H36FIN2O4/c1-21-31(33(2,3)35)29(17-30(40)37-19-24-11-5-4-10-23(24)16-26(37)20-39)42-34(21)27-13-6-7-14-28(27)38(32(34)41)18-22-9-8-12-25(36)15-22/h4-15,21,26,29,31,39H,16-20H2,1-3H3/t21-,26-,29+,31-,34+/m0/s1.

What are the key properties of (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?

(3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 682.57 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S,4'S,5'R)-4'-(2-fluoropropan-2-yl)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23902538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).