N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

C19H17N3O5 — CID 2450411

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H17N3O5/c23-17(20-9-12-11-26-15-7-3-4-8-16(15)27-12)10-22-19(25)14-6-2-1-5-13(14)18(24)21-22/h1-8,12H,9-11H2,(H,20,23)(H,21,24)/t12-/m1/s1
InChIKeySXTDTSNKWOJGGJ-GFCCVEGCSA-N
MW367.36 g/mol
LogP0.65
Rot. Bonds4

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (PubChem CID 2450411) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
PubChem CID2450411
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H17N3O5/c23-17(20-9-12-11-26-15-7-3-4-8-16(15)27-12)10-22-19(25)14-6-2-1-5-13(14)18(24)21-22/h1-8,12H,9-11H2,(H,20,23)(H,21,24)/t12-/m1/s1
InChIKeySXTDTSNKWOJGGJ-GFCCVEGCSA-N
XLogP0.65
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29417051
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CID 38656580
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 2603996
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 7023936
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 3969432
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide
CID 55379554
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98118099
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 41200792
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 5185790
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 6938717
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(5-oxo-4-phenyltetrazol-1-yl)acetamide
CID 9379967

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (CID 2450411) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The InChIKey is SXTDTSNKWOJGGJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17N3O5/c23-17(20-9-12-11-26-15-7-3-4-8-16(15)27-12)10-22-19(25)14-6-2-1-5-13(14)18(24)21-22/h1-8,12H,9-11H2,(H,20,23)(H,21,24)/t12-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide has a molecular weight of 367.36 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide is sourced from PubChem (CID 2450411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).