6-[4-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-oxobutoxy]-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-one

C29H30F2N4O4 — CID 147186883

About 6-[4-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-oxobutoxy]-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-one

6-[4-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-oxobutoxy]-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-one (PubChem CID 147186883) has the molecular formula C29H30F2N4O4 and a molecular weight of 536.58 g/mol. Its IUPAC name is 6-[4-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-oxobutoxy]-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 6-[4-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-oxobutoxy]-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-one
• PubChem CID: 147186883
• Molecular Formula: C29H30F2N4O4
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.22
• IUPAC Name: 6-[4-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-oxobutoxy]-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-one
• SMILES: O=C(CCCOc1ccc2c(c1)[nH]c(=O)n2CCN1CCCC1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C29H30F2N4O4/c30-23-9-7-20(17-24(23)31)19-34-13-3-5-22(28(34)37)27(36)6-4-16-39-21-8-10-26-25(18-21)32-29(38)35(26)15-14-33-11-1-2-12-33/h3,5,7-10,13,17-18H,1-2,4,6,11-12,14-16,19H2,(H,32,38)
• InChIKey: CAQWDEOAZKPVJE-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-oxobutoxy]-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-one?

The IUPAC name of 6-[4-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-oxobutoxy]-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-one (CID 147186883) is 6-[4-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-oxobutoxy]-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-one.

What is the SMILES notation for 6-[4-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-oxobutoxy]-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-one?

The canonical SMILES for 6-[4-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-oxobutoxy]-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-one is O=C(CCCOc1ccc2c(c1)[nH]c(=O)n2CCN1CCCC1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of 6-[4-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-oxobutoxy]-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-one?

The InChIKey is CAQWDEOAZKPVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O4/c30-23-9-7-20(17-24(23)31)19-34-13-3-5-22(28(34)37)27(36)6-4-16-39-21-8-10-26-25(18-21)32-29(38)35(26)15-14-33-11-1-2-12-33/h3,5,7-10,13,17-18H,1-2,4,6,11-12,14-16,19H2,(H,32,38).

What are the key properties of 6-[4-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-oxobutoxy]-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-one?

6-[4-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-oxobutoxy]-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-one has a molecular weight of 536.58 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-oxobutoxy]-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 147186883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).