3-[7-[3-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3-oxopropyl]-4,5-difluoronaphthalen-2-yl]propanoic acid

C36H35F2NO7 — CID 153313070

About 3-[7-[3-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3-oxopropyl]-4,5-difluoronaphthalen-2-yl]propanoic acid

3-[7-[3-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3-oxopropyl]-4,5-difluoronaphthalen-2-yl]propanoic acid (PubChem CID 153313070) has the molecular formula C36H35F2NO7 and a molecular weight of 631.67 g/mol. Its IUPAC name is 3-[7-[3-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3-oxopropyl]-4,5-difluoronaphthalen-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[3-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3-oxopropyl]-4,5-difluoronaphthalen-2-yl]propanoic acid
• PubChem CID: 153313070
• Molecular Formula: C36H35F2NO7
• Molecular Weight: 631.67 g/mol
• Exact Mass: 631.24
• IUPAC Name: 3-[7-[3-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3-oxopropyl]-4,5-difluoronaphthalen-2-yl]propanoic acid
• SMILES: O=C(O)CCc1cc(F)c2c(F)cc(CCC(=O)Oc3ccc4c5c3O[C@H]3C(=O)CC[C@@]6(O)[C@@H](C4)N(CC4CC4)CC[C@]536)cc2c1
• InChI: InChI=1S/C36H35F2NO7/c37-24-15-20(3-7-29(41)42)13-23-14-21(16-25(38)31(23)24)4-8-30(43)45-27-6-5-22-17-28-36(44)10-9-26(40)34-35(36,32(22)33(27)46-34)11-12-39(28)18-19-1-2-19/h5-6,13-16,19,28,34,44H,1-4,7-12,17-18H2,(H,41,42)/t28-,34+,35+,36-/m1/s1
• InChIKey: IBJRZDCCAAURSX-SDINPPEVSA-N
• XLogP: 4.81
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.67
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3-oxopropyl]-4,5-difluoronaphthalen-2-yl]propanoic acid?

The IUPAC name of 3-[7-[3-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3-oxopropyl]-4,5-difluoronaphthalen-2-yl]propanoic acid (CID 153313070) is 3-[7-[3-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3-oxopropyl]-4,5-difluoronaphthalen-2-yl]propanoic acid.

What is the SMILES notation for 3-[7-[3-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3-oxopropyl]-4,5-difluoronaphthalen-2-yl]propanoic acid?

The canonical SMILES for 3-[7-[3-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3-oxopropyl]-4,5-difluoronaphthalen-2-yl]propanoic acid is O=C(O)CCc1cc(F)c2c(F)cc(CCC(=O)Oc3ccc4c5c3O[C@H]3C(=O)CC[C@@]6(O)[C@@H](C4)N(CC4CC4)CC[C@]536)cc2c1.

What is the InChIKey of 3-[7-[3-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3-oxopropyl]-4,5-difluoronaphthalen-2-yl]propanoic acid?

The InChIKey is IBJRZDCCAAURSX-SDINPPEVSA-N. The full InChI is InChI=1S/C36H35F2NO7/c37-24-15-20(3-7-29(41)42)13-23-14-21(16-25(38)31(23)24)4-8-30(43)45-27-6-5-22-17-28-36(44)10-9-26(40)34-35(36,32(22)33(27)46-34)11-12-39(28)18-19-1-2-19/h5-6,13-16,19,28,34,44H,1-4,7-12,17-18H2,(H,41,42)/t28-,34+,35+,36-/m1/s1.

What are the key properties of 3-[7-[3-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3-oxopropyl]-4,5-difluoronaphthalen-2-yl]propanoic acid?

3-[7-[3-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3-oxopropyl]-4,5-difluoronaphthalen-2-yl]propanoic acid has a molecular weight of 631.67 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3-oxopropyl]-4,5-difluoronaphthalen-2-yl]propanoic acid is sourced from PubChem (CID 153313070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).