4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-pentan-3-ylpiperazin-2-one

C23H29FN4O2 — CID 68762227

IUPAC4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-pentan-3-ylpiperazin-2-one
SMILESCCC(CC)N1CCN(C(=O)c2cc(Cc3nncc(C)c3C)ccc2F)CC1=O
InChIInChI=1S/C23H29FN4O2/c1-5-18(6-2)28-10-9-27(14-22(28)29)23(30)19-11-17(7-8-20(19)24)12-21-16(4)15(3)13-25-26-21/h7-8,11,13,18H,5-6,9-10,12,14H2,1-4H3
InChIKeyDEMJRAUVOJEMBE-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.30
Rot. Bonds6

About 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-pentan-3-ylpiperazin-2-one

4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-pentan-3-ylpiperazin-2-one (PubChem CID 68762227) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-pentan-3-ylpiperazin-2-one.

Molecular Properties

Compound Name4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-pentan-3-ylpiperazin-2-one
PubChem CID68762227
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-pentan-3-ylpiperazin-2-one
SMILESCCC(CC)N1CCN(C(=O)c2cc(Cc3nncc(C)c3C)ccc2F)CC1=O
InChIInChI=1S/C23H29FN4O2/c1-5-18(6-2)28-10-9-27(14-22(28)29)23(30)19-11-17(7-8-20(19)24)12-21-16(4)15(3)13-25-26-21/h7-8,11,13,18H,5-6,9-10,12,14H2,1-4H3
InChIKeyDEMJRAUVOJEMBE-UHFFFAOYSA-N
XLogP3.30
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-pentan-3-ylpiperazin-2-one?
The IUPAC name of 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-pentan-3-ylpiperazin-2-one (CID 68762227) is 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-pentan-3-ylpiperazin-2-one.
What is the SMILES notation for 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-pentan-3-ylpiperazin-2-one?
The canonical SMILES for 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-pentan-3-ylpiperazin-2-one is CCC(CC)N1CCN(C(=O)c2cc(Cc3nncc(C)c3C)ccc2F)CC1=O.
What is the InChIKey of 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-pentan-3-ylpiperazin-2-one?
The InChIKey is DEMJRAUVOJEMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-5-18(6-2)28-10-9-27(14-22(28)29)23(30)19-11-17(7-8-20(19)24)12-21-16(4)15(3)13-25-26-21/h7-8,11,13,18H,5-6,9-10,12,14H2,1-4H3.
What are the key properties of 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-pentan-3-ylpiperazin-2-one?
4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-pentan-3-ylpiperazin-2-one has a molecular weight of 412.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-pentan-3-ylpiperazin-2-one is sourced from PubChem (CID 68762227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).