4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide

C21H28N4O3 — CID 46450454

IUPAC4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)NCCCN2CCCCCC2=O)c2ccccc2c1=O
InChIInChI=1S/C21H28N4O3/c1-15(2)25-21(28)17-10-6-5-9-16(17)19(23-25)20(27)22-12-8-14-24-13-7-3-4-11-18(24)26/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3,(H,22,27)
InChIKeyKGJJBKAGCSFONL-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.50
Rot. Bonds6

About 4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide

4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 46450454) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID46450454
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)NCCCN2CCCCCC2=O)c2ccccc2c1=O
InChIInChI=1S/C21H28N4O3/c1-15(2)25-21(28)17-10-6-5-9-16(17)19(23-25)20(27)22-12-8-14-24-13-7-3-4-11-18(24)26/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3,(H,22,27)
InChIKeyKGJJBKAGCSFONL-UHFFFAOYSA-N
XLogP2.50
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 111461070
2-methoxy-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802433
N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78811230
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
N-[(4-fluorophenyl)methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2592153
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86898044
N-butyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperidine-3-carboxamide
CID 49407769
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]phthalazine-1-carboxamide
CID 42878256
3-cyclopropyl-N-[3-(2-oxoazepan-1-yl)propyl]-1-phenylpyrazole-5-carboxamide
CID 46537628
3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802534
N-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]-2-phenylacetamide
CID 78802507
3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide
CID 55340431

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide (CID 46450454) is 4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide is CC(C)n1nc(C(=O)NCCCN2CCCCCC2=O)c2ccccc2c1=O.
What is the InChIKey of 4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is KGJJBKAGCSFONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15(2)25-21(28)17-10-6-5-9-16(17)19(23-25)20(27)22-12-8-14-24-13-7-3-4-11-18(24)26/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3,(H,22,27).
What are the key properties of 4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide?
4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 46450454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).