3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide

C24H30N4O4 — CID 95352183

IUPAC3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
SMILESO=C(NCCCN1CCCCCC1=O)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1
InChIInChI=1S/C24H30N4O4/c29-21-12-2-1-5-14-27(21)15-7-13-25-22(30)17-8-6-9-18(16-17)28-24(32)20-11-4-3-10-19(20)23(31)26-28/h3-4,6,8-9,16,19-20H,1-2,5,7,10-15H2,(H,25,30)(H,26,31)/t19-,20+/m1/s1
InChIKeyZQXCXKRCBHSUFA-UXHICEINSA-N
MW438.53 g/mol
LogP2.17
Rot. Bonds6

About 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide

3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide (PubChem CID 95352183) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
PubChem CID95352183
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
SMILESO=C(NCCCN1CCCCCC1=O)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1
InChIInChI=1S/C24H30N4O4/c29-21-12-2-1-5-14-27(21)15-7-13-25-22(30)17-8-6-9-18(16-17)28-24(32)20-11-4-3-10-19(20)23(31)26-28/h3-4,6,8-9,16,19-20H,1-2,5,7,10-15H2,(H,25,30)(H,26,31)/t19-,20+/m1/s1
InChIKeyZQXCXKRCBHSUFA-UXHICEINSA-N
XLogP2.17
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide
CID 60596190
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide
CID 51126854
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide
CID 51095298
3-chloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46537539
3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide
CID 97011153
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-naphthalen-1-ylbenzamide
CID 60596178
3,4-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802534
3-acetamido-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 30482762
cycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate
CID 95161436
3,5-dichloro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802475
3-[(4-fluorophenyl)sulfamoyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 25161910
1-oxido-N-[3-(2-oxoazepan-1-yl)propyl]pyridin-1-ium-4-carboxamide
CID 134025902

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
The IUPAC name of 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide (CID 95352183) is 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide.
What is the SMILES notation for 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
The canonical SMILES for 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide is O=C(NCCCN1CCCCCC1=O)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1.
What is the InChIKey of 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
The InChIKey is ZQXCXKRCBHSUFA-UXHICEINSA-N. The full InChI is InChI=1S/C24H30N4O4/c29-21-12-2-1-5-14-27(21)15-7-13-25-22(30)17-8-6-9-18(16-17)28-24(32)20-11-4-3-10-19(20)23(31)26-28/h3-4,6,8-9,16,19-20H,1-2,5,7,10-15H2,(H,25,30)(H,26,31)/t19-,20+/m1/s1.
What are the key properties of 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide?
3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide has a molecular weight of 438.53 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide is sourced from PubChem (CID 95352183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).