3-[5-[[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C24H33FN6O3 — CID 177301983

IUPAC3-[5-[[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN3CCN(CC4(F)CCNCC4)CC3)cc21
InChIInChI=1S/C24H33FN6O3/c1-28-20-14-17(2-3-18(20)31(23(28)34)19-4-5-21(32)27-22(19)33)15-29-10-12-30(13-11-29)16-24(25)6-8-26-9-7-24/h2-3,14,19,26H,4-13,15-16H2,1H3,(H,27,32,33)
InChIKeyXMDIOBHWMZPVFB-UHFFFAOYSA-N
MW472.57 g/mol
LogP0.53
Rot. Bonds5

About 3-[5-[[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177301983) has the molecular formula C24H33FN6O3 and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-[5-[[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID177301983
Molecular FormulaC24H33FN6O3
Molecular Weight472.57 g/mol
Exact Mass472.26
IUPAC Name3-[5-[[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN3CCN(CC4(F)CCNCC4)CC3)cc21
InChIInChI=1S/C24H33FN6O3/c1-28-20-14-17(2-3-18(20)31(23(28)34)19-4-5-21(32)27-22(19)33)15-29-10-12-30(13-11-29)16-24(25)6-8-26-9-7-24/h2-3,14,19,26H,4-13,15-16H2,1H3,(H,27,32,33)
InChIKeyXMDIOBHWMZPVFB-UHFFFAOYSA-N
XLogP0.53
TPSA91.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177301983) is 3-[5-[[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN3CCN(CC4(F)CCNCC4)CC3)cc21.
What is the InChIKey of 3-[5-[[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is XMDIOBHWMZPVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN6O3/c1-28-20-14-17(2-3-18(20)31(23(28)34)19-4-5-21(32)27-22(19)33)15-29-10-12-30(13-11-29)16-24(25)6-8-26-9-7-24/h2-3,14,19,26H,4-13,15-16H2,1H3,(H,27,32,33).
What are the key properties of 3-[5-[[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 472.57 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177301983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).