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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Related Compounds

CID 166118429
CID 166118429
N-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide
CID 170092912
N-[4-amino-2-fluoro-5-[2-[methyl-[1-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]piperidin-4-yl]amino]ethyliminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 164567132
4-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide
CID 156861045
tert-butyl 3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propanoate
CID 163392902
ethane;4-(3-fluoro-4-piperazin-1-ylanilino)-N-methylhex-5-enamide
CID 167510609
N-methyl-5-oxo-4-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 142407969
azetidin-3-yl N-[1-[3,5-difluoro-4-[5-(methylamino)-1,5-dioxopentan-2-yl]phenyl]azetidin-3-yl]carbamate
CID 171540921
4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane
CID 170978871
4-(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)-N-methyl-5-oxopentanamide
CID 176669594
1-(azetidin-3-yl)-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine
CID 107303810
N-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial
CID 170572527

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).