3-[3-(4-fluoro-2-methylphenyl)cycloheptyl]-1-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]butan-2-one

C38H45FN2O2 — CID 123648562

About 3-[3-(4-fluoro-2-methylphenyl)cycloheptyl]-1-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]butan-2-one

3-[3-(4-fluoro-2-methylphenyl)cycloheptyl]-1-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]butan-2-one (PubChem CID 123648562) has the molecular formula C38H45FN2O2 and a molecular weight of 580.79 g/mol. Its IUPAC name is 3-[3-(4-fluoro-2-methylphenyl)cycloheptyl]-1-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]butan-2-one.

Molecular Properties

• Compound Name: 3-[3-(4-fluoro-2-methylphenyl)cycloheptyl]-1-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]butan-2-one
• PubChem CID: 123648562
• Molecular Formula: C38H45FN2O2
• Molecular Weight: 580.79 g/mol
• Exact Mass: 580.35
• IUPAC Name: 3-[3-(4-fluoro-2-methylphenyl)cycloheptyl]-1-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]butan-2-one
• SMILES: Cc1nc2ccc(-c3ccc4c(c3)CC(C)C(CC(=O)C(C)C3CCCCC(c5ccc(F)cc5C)C3)CCO4)cc2[nH]1
• InChI: InChI=1S/C38H45FN2O2/c1-23-17-32-20-29(30-9-13-35-36(21-30)41-26(4)40-35)10-14-38(32)43-16-15-27(23)22-37(42)25(3)28-7-5-6-8-31(19-28)34-12-11-33(39)18-24(34)2/h9-14,18,20-21,23,25,27-28,31H,5-8,15-17,19,22H2,1-4H3,(H,40,41)
• InChIKey: PHJOENCAMFKICM-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 54.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.79
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluoro-2-methylphenyl)cycloheptyl]-1-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]butan-2-one?

The IUPAC name of 3-[3-(4-fluoro-2-methylphenyl)cycloheptyl]-1-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]butan-2-one (CID 123648562) is 3-[3-(4-fluoro-2-methylphenyl)cycloheptyl]-1-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]butan-2-one.

What is the SMILES notation for 3-[3-(4-fluoro-2-methylphenyl)cycloheptyl]-1-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]butan-2-one?

The canonical SMILES for 3-[3-(4-fluoro-2-methylphenyl)cycloheptyl]-1-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]butan-2-one is Cc1nc2ccc(-c3ccc4c(c3)CC(C)C(CC(=O)C(C)C3CCCCC(c5ccc(F)cc5C)C3)CCO4)cc2[nH]1.

What is the InChIKey of 3-[3-(4-fluoro-2-methylphenyl)cycloheptyl]-1-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]butan-2-one?

The InChIKey is PHJOENCAMFKICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FN2O2/c1-23-17-32-20-29(30-9-13-35-36(21-30)41-26(4)40-35)10-14-38(32)43-16-15-27(23)22-37(42)25(3)28-7-5-6-8-31(19-28)34-12-11-33(39)18-24(34)2/h9-14,18,20-21,23,25,27-28,31H,5-8,15-17,19,22H2,1-4H3,(H,40,41).

What are the key properties of 3-[3-(4-fluoro-2-methylphenyl)cycloheptyl]-1-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]butan-2-one?

3-[3-(4-fluoro-2-methylphenyl)cycloheptyl]-1-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]butan-2-one has a molecular weight of 580.79 g/mol, XLogP of 9.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-fluoro-2-methylphenyl)cycloheptyl]-1-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]butan-2-one is sourced from PubChem (CID 123648562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).