[(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-4-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate

C30H40FN3O3 — CID 122187210

About [(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-4-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate

[(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-4-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate (PubChem CID 122187210) has the molecular formula C30H40FN3O3 and a molecular weight of 509.67 g/mol. Its IUPAC name is [(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-4-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-4-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate
• PubChem CID: 122187210
• Molecular Formula: C30H40FN3O3
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.31
• IUPAC Name: [(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-4-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate
• SMILES: CC(C)C(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H](O)c2cc(F)ccc2[C@@H]1C(C)C
• InChI: InChI=1S/C30H40FN3O3/c1-19(2)28-22-13-12-21(31)17-23(22)26(35)18-30(28,37-29(36)20(3)4)14-16-34(5)15-8-11-27-32-24-9-6-7-10-25(24)33-27/h6-7,9-10,12-13,17,19-20,26,28,35H,8,11,14-16,18H2,1-5H3,(H,32,33)/t26-,28+,30-/m1/s1
• InChIKey: ITXUJDTVHQVSLI-JNQIMCCTSA-N
• XLogP: 5.77
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-4-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate?

The IUPAC name of [(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-4-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate (CID 122187210) is [(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-4-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate.

What is the SMILES notation for [(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-4-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate?

The canonical SMILES for [(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-4-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate is CC(C)C(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H](O)c2cc(F)ccc2[C@@H]1C(C)C.

What is the InChIKey of [(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-4-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate?

The InChIKey is ITXUJDTVHQVSLI-JNQIMCCTSA-N. The full InChI is InChI=1S/C30H40FN3O3/c1-19(2)28-22-13-12-21(31)17-23(22)26(35)18-30(28,37-29(36)20(3)4)14-16-34(5)15-8-11-27-32-24-9-6-7-10-25(24)33-27/h6-7,9-10,12-13,17,19-20,26,28,35H,8,11,14-16,18H2,1-5H3,(H,32,33)/t26-,28+,30-/m1/s1.

What are the key properties of [(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-4-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate?

[(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-4-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate has a molecular weight of 509.67 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-4-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methylpropanoate is sourced from PubChem (CID 122187210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).