3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one

C23H31N3O4 — CID 55467207

IUPAC3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
SMILESCC1(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C23H31N3O4/c1-23(16-18-8-4-5-9-19(18)21(28)30-23)22(29)26-14-12-24(13-15-26)17-20(27)25-10-6-2-3-7-11-25/h4-5,8-9H,2-3,6-7,10-17H2,1H3
InChIKeySFXJLIYDEYORTK-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.71
Rot. Bonds3

About 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one

3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one (PubChem CID 55467207) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one.

Molecular Properties

Compound Name3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
PubChem CID55467207
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
SMILESCC1(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C23H31N3O4/c1-23(16-18-8-4-5-9-19(18)21(28)30-23)22(29)26-14-12-24(13-15-26)17-20(27)25-10-6-2-3-7-11-25/h4-5,8-9H,2-3,6-7,10-17H2,1H3
InChIKeySFXJLIYDEYORTK-UHFFFAOYSA-N
XLogP1.71
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one with MolForge

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Related Compounds

N-(3-methoxypropyl)-2-[4-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)piperazin-1-yl]acetamide
CID 55429031
(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 25465660
3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 55434967
3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one
CID 78791105
3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one
CID 55524559
(3R)-3-methyl-3-[(3S)-3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-4H-isochromen-1-one
CID 95768495
1-(3-methyl-1-oxo-4H-isochromene-3-carbonyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55895789
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one
CID 104501276
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 35610560
3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one
CID 55671680
3'-[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55463922

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
The IUPAC name of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one (CID 55467207) is 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one.
What is the SMILES notation for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
The canonical SMILES for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one is CC1(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
The InChIKey is SFXJLIYDEYORTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-23(16-18-8-4-5-9-19(18)21(28)30-23)22(29)26-14-12-24(13-15-26)17-20(27)25-10-6-2-3-7-11-25/h4-5,8-9H,2-3,6-7,10-17H2,1H3.
What are the key properties of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one has a molecular weight of 413.52 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one is sourced from PubChem (CID 55467207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).