3-fluoro-N-[2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-oxoethyl]benzamide

C22H29FN4O3 — CID 97259921

IUPAC3-fluoro-N-[2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-oxoethyl]benzamide
SMILESCN1CCN(C(=O)[C@@H]2CC23CCN(C(=O)CNC(=O)c2cccc(F)c2)CC3)CC1
InChIInChI=1S/C22H29FN4O3/c1-25-9-11-27(12-10-25)21(30)18-14-22(18)5-7-26(8-6-22)19(28)15-24-20(29)16-3-2-4-17(23)13-16/h2-4,13,18H,5-12,14-15H2,1H3,(H,24,29)/t18-/m0/s1
InChIKeyXCVJLLMKPMYSIH-SFHVURJKSA-N
MW416.50 g/mol
LogP0.96
Rot. Bonds4

About 3-fluoro-N-[2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-oxoethyl]benzamide

3-fluoro-N-[2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-oxoethyl]benzamide (PubChem CID 97259921) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-fluoro-N-[2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-oxoethyl]benzamide
PubChem CID97259921
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Name3-fluoro-N-[2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-oxoethyl]benzamide
SMILESCN1CCN(C(=O)[C@@H]2CC23CCN(C(=O)CNC(=O)c2cccc(F)c2)CC3)CC1
InChIInChI=1S/C22H29FN4O3/c1-25-9-11-27(12-10-25)21(30)18-14-22(18)5-7-26(8-6-22)19(28)15-24-20(29)16-3-2-4-17(23)13-16/h2-4,13,18H,5-12,14-15H2,1H3,(H,24,29)/t18-/m0/s1
InChIKeyXCVJLLMKPMYSIH-SFHVURJKSA-N
XLogP0.96
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-oxoethyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-oxoethyl]benzamide (CID 97259921) is 3-fluoro-N-[2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-oxoethyl]benzamide is CN1CCN(C(=O)[C@@H]2CC23CCN(C(=O)CNC(=O)c2cccc(F)c2)CC3)CC1.
What is the InChIKey of 3-fluoro-N-[2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-oxoethyl]benzamide?
The InChIKey is XCVJLLMKPMYSIH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-25-9-11-27(12-10-25)21(30)18-14-22(18)5-7-26(8-6-22)19(28)15-24-20(29)16-3-2-4-17(23)13-16/h2-4,13,18H,5-12,14-15H2,1H3,(H,24,29)/t18-/m0/s1.
What are the key properties of 3-fluoro-N-[2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-oxoethyl]benzamide?
3-fluoro-N-[2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-oxoethyl]benzamide has a molecular weight of 416.50 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[(2R)-2-(4-methylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 97259921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).