1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C29H32FN3O2S — CID 93008308

About 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 93008308) has the molecular formula C29H32FN3O2S and a molecular weight of 505.66 g/mol. Its IUPAC name is 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
• PubChem CID: 93008308
• Molecular Formula: C29H32FN3O2S
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.22
• IUPAC Name: 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
• SMILES: O=C(CCN1CCc2sccc2[C@H]1c1ccccc1)N1CCCN(C(=O)Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C29H32FN3O2S/c30-24-9-7-22(8-10-24)21-28(35)32-15-4-14-31(18-19-32)27(34)12-17-33-16-11-26-25(13-20-36-26)29(33)23-5-2-1-3-6-23/h1-3,5-10,13,20,29H,4,11-12,14-19,21H2/t29-/m1/s1
• InChIKey: SOPMDKDFKHWNTO-GDLZYMKVSA-N
• XLogP: 4.53
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?

The IUPAC name of 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 93008308) is 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

What is the SMILES notation for 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?

The canonical SMILES for 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is O=C(CCN1CCc2sccc2[C@H]1c1ccccc1)N1CCCN(C(=O)Cc2ccc(F)cc2)CC1.

What is the InChIKey of 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?

The InChIKey is SOPMDKDFKHWNTO-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H32FN3O2S/c30-24-9-7-22(8-10-24)21-28(35)32-15-4-14-31(18-19-32)27(34)12-17-33-16-11-26-25(13-20-36-26)29(33)23-5-2-1-3-6-23/h1-3,5-10,13,20,29H,4,11-12,14-19,21H2/t29-/m1/s1.

What are the key properties of 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?

1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 505.66 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 93008308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).