6-fluoro-4-[4-[1-[6-(1-phosphaspiro[2.3]hexan-1-yloxymethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline

C30H33FN3OP — CID 138664584

About 6-fluoro-4-[4-[1-[6-(1-phosphaspiro[2.3]hexan-1-yloxymethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline

6-fluoro-4-[4-[1-[6-(1-phosphaspiro[2.3]hexan-1-yloxymethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline (PubChem CID 138664584) has the molecular formula C30H33FN3OP and a molecular weight of 501.59 g/mol. Its IUPAC name is 6-fluoro-4-[4-[1-[6-(1-phosphaspiro[2.3]hexan-1-yloxymethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline.

Molecular Properties

• Compound Name: 6-fluoro-4-[4-[1-[6-(1-phosphaspiro[2.3]hexan-1-yloxymethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline
• PubChem CID: 138664584
• Molecular Formula: C30H33FN3OP
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.23
• IUPAC Name: 6-fluoro-4-[4-[1-[6-(1-phosphaspiro[2.3]hexan-1-yloxymethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline
• SMILES: CC(c1nc2ccc(COP3CC34CCC4)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
• InChI: InChI=1S/C30H33FN3OP/c1-19(21-4-6-22(7-5-21)24-11-14-32-26-10-8-23(31)16-25(24)26)29-33-27-9-3-20(15-28(27)34-29)17-35-36-18-30(36)12-2-13-30/h3,8-11,14-16,19,21-22H,2,4-7,12-13,17-18H2,1H3,(H,33,34)
• InChIKey: DLSRTFCDKDFFMM-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[4-[1-[6-(1-phosphaspiro[2.3]hexan-1-yloxymethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline?

The IUPAC name of 6-fluoro-4-[4-[1-[6-(1-phosphaspiro[2.3]hexan-1-yloxymethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline (CID 138664584) is 6-fluoro-4-[4-[1-[6-(1-phosphaspiro[2.3]hexan-1-yloxymethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline.

What is the SMILES notation for 6-fluoro-4-[4-[1-[6-(1-phosphaspiro[2.3]hexan-1-yloxymethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline?

The canonical SMILES for 6-fluoro-4-[4-[1-[6-(1-phosphaspiro[2.3]hexan-1-yloxymethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline is CC(c1nc2ccc(COP3CC34CCC4)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.

What is the InChIKey of 6-fluoro-4-[4-[1-[6-(1-phosphaspiro[2.3]hexan-1-yloxymethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline?

The InChIKey is DLSRTFCDKDFFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN3OP/c1-19(21-4-6-22(7-5-21)24-11-14-32-26-10-8-23(31)16-25(24)26)29-33-27-9-3-20(15-28(27)34-29)17-35-36-18-30(36)12-2-13-30/h3,8-11,14-16,19,21-22H,2,4-7,12-13,17-18H2,1H3,(H,33,34).

What are the key properties of 6-fluoro-4-[4-[1-[6-(1-phosphaspiro[2.3]hexan-1-yloxymethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline?

6-fluoro-4-[4-[1-[6-(1-phosphaspiro[2.3]hexan-1-yloxymethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline has a molecular weight of 501.59 g/mol, XLogP of 8.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-4-[4-[1-[6-(1-phosphaspiro[2.3]hexan-1-yloxymethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline is sourced from PubChem (CID 138664584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).