(1S,2S)-2-[2-[7-(1H-benzimidazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydronaphthalen-1-ol

C31H44FN3O2 — CID 70390542

About (1S,2S)-2-[2-[7-(1H-benzimidazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydronaphthalen-1-ol

(1S,2S)-2-[2-[7-(1H-benzimidazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydronaphthalen-1-ol (PubChem CID 70390542) has the molecular formula C31H44FN3O2 and a molecular weight of 509.71 g/mol. Its IUPAC name is (1S,2S)-2-[2-[7-(1H-benzimidazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydronaphthalen-1-ol.

Molecular Properties

• Compound Name: (1S,2S)-2-[2-[7-(1H-benzimidazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydronaphthalen-1-ol
• PubChem CID: 70390542
• Molecular Formula: C31H44FN3O2
• Molecular Weight: 509.71 g/mol
• Exact Mass: 509.34
• IUPAC Name: (1S,2S)-2-[2-[7-(1H-benzimidazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydronaphthalen-1-ol
• SMILES: CO[C@]1(CCN(C)CCCCCCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@]1(O)C(C)C
• InChI: InChI=1S/C31H44FN3O2/c1-23(2)31(36)26-16-15-25(32)22-24(26)17-18-30(31,37-4)19-21-35(3)20-11-7-5-6-8-14-29-33-27-12-9-10-13-28(27)34-29/h9-10,12-13,15-16,22-23,36H,5-8,11,14,17-21H2,1-4H3,(H,33,34)/t30-,31-/m0/s1
• InChIKey: MSZWRFXQHYUTMQ-CONSDPRKSA-N
• XLogP: 6.39
• TPSA: 61.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.71
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-[2-[7-(1H-benzimidazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydronaphthalen-1-ol?

The IUPAC name of (1S,2S)-2-[2-[7-(1H-benzimidazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydronaphthalen-1-ol (CID 70390542) is (1S,2S)-2-[2-[7-(1H-benzimidazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydronaphthalen-1-ol.

What is the SMILES notation for (1S,2S)-2-[2-[7-(1H-benzimidazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydronaphthalen-1-ol?

The canonical SMILES for (1S,2S)-2-[2-[7-(1H-benzimidazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydronaphthalen-1-ol is CO[C@]1(CCN(C)CCCCCCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@]1(O)C(C)C.

What is the InChIKey of (1S,2S)-2-[2-[7-(1H-benzimidazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydronaphthalen-1-ol?

The InChIKey is MSZWRFXQHYUTMQ-CONSDPRKSA-N. The full InChI is InChI=1S/C31H44FN3O2/c1-23(2)31(36)26-16-15-25(32)22-24(26)17-18-30(31,37-4)19-21-35(3)20-11-7-5-6-8-14-29-33-27-12-9-10-13-28(27)34-29/h9-10,12-13,15-16,22-23,36H,5-8,11,14,17-21H2,1-4H3,(H,33,34)/t30-,31-/m0/s1.

What are the key properties of (1S,2S)-2-[2-[7-(1H-benzimidazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydronaphthalen-1-ol?

(1S,2S)-2-[2-[7-(1H-benzimidazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydronaphthalen-1-ol has a molecular weight of 509.71 g/mol, XLogP of 6.39, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-2-[2-[7-(1H-benzimidazol-2-yl)heptyl-methylamino]ethyl]-6-fluoro-2-methoxy-1-propan-2-yl-3,4-dihydronaphthalen-1-ol is sourced from PubChem (CID 70390542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).