5-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;but-2-enedioic acid

C35H38F2N2O5S — CID 67755562

About 5-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;but-2-enedioic acid

5-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;but-2-enedioic acid (PubChem CID 67755562) has the molecular formula C35H38F2N2O5S and a molecular weight of 636.76 g/mol. Its IUPAC name is 5-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;but-2-enedioic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;but-2-enedioic acid
• PubChem CID: 67755562
• Molecular Formula: C35H38F2N2O5S
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.25
• IUPAC Name: 5-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;but-2-enedioic acid
• SMILES: Cc1cc2c(s1)CCCN(CCCCN1CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2=O.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C31H34F2N2OS.C4H4O4/c1-22-21-28-29(37-22)5-4-18-35(31(28)36)17-3-2-16-34-19-14-25(15-20-34)30(23-6-10-26(32)11-7-23)24-8-12-27(33)13-9-24;5-3(6)1-2-4(7)8/h6-13,21H,2-5,14-20H2,1H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: SHUUQDYXEHVQBV-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;but-2-enedioic acid?

The IUPAC name of 5-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;but-2-enedioic acid (CID 67755562) is 5-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;but-2-enedioic acid.

What is the SMILES notation for 5-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;but-2-enedioic acid?

The canonical SMILES for 5-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;but-2-enedioic acid is Cc1cc2c(s1)CCCN(CCCCN1CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2=O.O=C(O)C=CC(=O)O.

What is the InChIKey of 5-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;but-2-enedioic acid?

The InChIKey is SHUUQDYXEHVQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N2OS.C4H4O4/c1-22-21-28-29(37-22)5-4-18-35(31(28)36)17-3-2-16-34-19-14-25(15-20-34)30(23-6-10-26(32)11-7-23)24-8-12-27(33)13-9-24;5-3(6)1-2-4(7)8/h6-13,21H,2-5,14-20H2,1H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of 5-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;but-2-enedioic acid?

5-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;but-2-enedioic acid has a molecular weight of 636.76 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]butyl]-2-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one;but-2-enedioic acid is sourced from PubChem (CID 67755562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).