3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]propanamide

C17H18N4O5 — CID 166328557

IUPAC3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]propanamide
SMILESCOCc1cc(CNC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)on1
InChIInChI=1S/C17H18N4O5/c1-25-10-11-8-12(26-20-11)9-18-15(22)6-7-21-17(24)14-5-3-2-4-13(14)16(23)19-21/h2-5,8H,6-7,9-10H2,1H3,(H,18,22)(H,19,23)
InChIKeyICIBGBDNTUKVRC-UHFFFAOYSA-N
MW358.35 g/mol
LogP0.53
Rot. Bonds7

About 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]propanamide

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]propanamide (PubChem CID 166328557) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]propanamide
PubChem CID166328557
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]propanamide
SMILESCOCc1cc(CNC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)on1
InChIInChI=1S/C17H18N4O5/c1-25-10-11-8-12(26-20-11)9-18-15(22)6-7-21-17(24)14-5-3-2-4-13(14)16(23)19-21/h2-5,8H,6-7,9-10H2,1H3,(H,18,22)(H,19,23)
InChIKeyICIBGBDNTUKVRC-UHFFFAOYSA-N
XLogP0.53
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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N-(cyclopentylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
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CID 119406745
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3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 37246021
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CID 55889266
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]propanamide?
The IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]propanamide (CID 166328557) is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]propanamide.
What is the SMILES notation for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]propanamide?
The canonical SMILES for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]propanamide is COCc1cc(CNC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)on1.
What is the InChIKey of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]propanamide?
The InChIKey is ICIBGBDNTUKVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-25-10-11-8-12(26-20-11)9-18-15(22)6-7-21-17(24)14-5-3-2-4-13(14)16(23)19-21/h2-5,8H,6-7,9-10H2,1H3,(H,18,22)(H,19,23).
What are the key properties of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]propanamide?
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]propanamide has a molecular weight of 358.35 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[[3-(methoxymethyl)-1,2-oxazol-5-yl]methyl]propanamide is sourced from PubChem (CID 166328557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).