3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide

C25H25N3O5 — CID 100834620

IUPAC3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H25N3O5/c1-15(16-9-10-21-22(14-16)33-12-11-32-21)26-23(29)17-5-4-6-18(13-17)28-25(31)20-8-3-2-7-19(20)24(30)27-28/h2-6,9-10,13-15,19-20H,7-8,11-12H2,1H3,(H,26,29)(H,27,30)/t15-,19+,20-/m0/s1
InChIKeyTWIMERKDCUROMU-BEVDRBHNSA-N
MW447.49 g/mol
LogP2.91
Rot. Bonds4

About 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide

3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide (PubChem CID 100834620) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
PubChem CID100834620
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H25N3O5/c1-15(16-9-10-21-22(14-16)33-12-11-32-21)26-23(29)17-5-4-6-18(13-17)28-25(31)20-8-3-2-7-19(20)24(30)27-28/h2-6,9-10,13-15,19-20H,7-8,11-12H2,1H3,(H,26,29)(H,27,30)/t15-,19+,20-/m0/s1
InChIKeyTWIMERKDCUROMU-BEVDRBHNSA-N
XLogP2.91
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 94070209
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
CID 55790801
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 18591757
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(dimethylamino)benzamide
CID 51177608
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide
CID 51095298
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methoxybenzamide
CID 18155824
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(methylsulfamoyl)benzamide
CID 51177532
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 92547331
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-9-oxofluorene-2-carboxamide
CID 16613066
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938

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-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide?
The IUPAC name of 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide (CID 100834620) is 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide.
What is the SMILES notation for 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide?
The canonical SMILES for 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide is C[C@H](NC(=O)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide?
The InChIKey is TWIMERKDCUROMU-BEVDRBHNSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-15(16-9-10-21-22(14-16)33-12-11-32-21)26-23(29)17-5-4-6-18(13-17)28-25(31)20-8-3-2-7-19(20)24(30)27-28/h2-6,9-10,13-15,19-20H,7-8,11-12H2,1H3,(H,26,29)(H,27,30)/t15-,19+,20-/m0/s1.
What are the key properties of 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide?
3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide has a molecular weight of 447.49 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide is sourced from PubChem (CID 100834620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).