4-[4-[4-(azetidin-3-yl)piperazin-1-yl]-7-fluoro-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide

C21H29FN6O3 — CID 178005458

IUPAC4-[4-[4-(azetidin-3-yl)piperazin-1-yl]-7-fluoro-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)n1c(=O)n(C)c2c(N3CCN(C4CNC4)CC3)ccc(F)c21
InChIInChI=1S/C21H29FN6O3/c1-23-18(30)6-3-14(13-29)28-19-16(22)4-5-17(20(19)25(2)21(28)31)27-9-7-26(8-10-27)15-11-24-12-15/h4-5,13-15,24H,3,6-12H2,1-2H3,(H,23,30)
InChIKeyXXLJLEVIPZPOQA-UHFFFAOYSA-N
MW432.50 g/mol
LogP-0.16
Rot. Bonds7

About 4-[4-[4-(azetidin-3-yl)piperazin-1-yl]-7-fluoro-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide

4-[4-[4-(azetidin-3-yl)piperazin-1-yl]-7-fluoro-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide (PubChem CID 178005458) has the molecular formula C21H29FN6O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-[4-[4-(azetidin-3-yl)piperazin-1-yl]-7-fluoro-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[4-[4-(azetidin-3-yl)piperazin-1-yl]-7-fluoro-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide
PubChem CID178005458
Molecular FormulaC21H29FN6O3
Molecular Weight432.50 g/mol
Exact Mass432.23
IUPAC Name4-[4-[4-(azetidin-3-yl)piperazin-1-yl]-7-fluoro-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)n1c(=O)n(C)c2c(N3CCN(C4CNC4)CC3)ccc(F)c21
InChIInChI=1S/C21H29FN6O3/c1-23-18(30)6-3-14(13-29)28-19-16(22)4-5-17(20(19)25(2)21(28)31)27-9-7-26(8-10-27)15-11-24-12-15/h4-5,13-15,24H,3,6-12H2,1-2H3,(H,23,30)
InChIKeyXXLJLEVIPZPOQA-UHFFFAOYSA-N
XLogP-0.16
TPSA91.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(azetidin-3-yl)piperazin-1-yl]-7-fluoro-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[4-[4-(azetidin-3-yl)piperazin-1-yl]-7-fluoro-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide (CID 178005458) is 4-[4-[4-(azetidin-3-yl)piperazin-1-yl]-7-fluoro-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[4-[4-(azetidin-3-yl)piperazin-1-yl]-7-fluoro-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[4-[4-(azetidin-3-yl)piperazin-1-yl]-7-fluoro-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)n1c(=O)n(C)c2c(N3CCN(C4CNC4)CC3)ccc(F)c21.
What is the InChIKey of 4-[4-[4-(azetidin-3-yl)piperazin-1-yl]-7-fluoro-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide?
The InChIKey is XXLJLEVIPZPOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O3/c1-23-18(30)6-3-14(13-29)28-19-16(22)4-5-17(20(19)25(2)21(28)31)27-9-7-26(8-10-27)15-11-24-12-15/h4-5,13-15,24H,3,6-12H2,1-2H3,(H,23,30).
What are the key properties of 4-[4-[4-(azetidin-3-yl)piperazin-1-yl]-7-fluoro-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide?
4-[4-[4-(azetidin-3-yl)piperazin-1-yl]-7-fluoro-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide has a molecular weight of 432.50 g/mol, XLogP of -0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(azetidin-3-yl)piperazin-1-yl]-7-fluoro-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 178005458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).