2-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]phthalazin-1-one

C20H19N3O3 — CID 97152481

IUPAC2-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESCOc1cccc([C@@H]2CCN2C(=O)Cn2ncc3ccccc3c2=O)c1
InChIInChI=1S/C20H19N3O3/c1-26-16-7-4-6-14(11-16)18-9-10-22(18)19(24)13-23-20(25)17-8-3-2-5-15(17)12-21-23/h2-8,11-12,18H,9-10,13H2,1H3/t18-/m0/s1
InChIKeyXMGCACLCUHBHJI-SFHVURJKSA-N
MW349.39 g/mol
LogP2.38
Rot. Bonds4

About 2-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]phthalazin-1-one

2-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]phthalazin-1-one (PubChem CID 97152481) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]phthalazin-1-one
PubChem CID97152481
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name2-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESCOc1cccc([C@@H]2CCN2C(=O)Cn2ncc3ccccc3c2=O)c1
InChIInChI=1S/C20H19N3O3/c1-26-16-7-4-6-14(11-16)18-9-10-22(18)19(24)13-23-20(25)17-8-3-2-5-15(17)12-21-23/h2-8,11-12,18H,9-10,13H2,1H3/t18-/m0/s1
InChIKeyXMGCACLCUHBHJI-SFHVURJKSA-N
XLogP2.38
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]isoquinolin-1-one
CID 97285089
1-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 97279560
3-methoxy-1-[2-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 97269461
1-[2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 74247323
3-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 97277567
1-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)pyridin-2-one
CID 97284050
2-[2-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 94137715
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
3-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]-1,3-diazinane-2,4-dione
CID 97282486
2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one
CID 16674895
2-[2-(3-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]phthalazin-1-one
CID 154755788
1-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 96576899

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The IUPAC name of 2-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]phthalazin-1-one (CID 97152481) is 2-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]phthalazin-1-one is COc1cccc([C@@H]2CCN2C(=O)Cn2ncc3ccccc3c2=O)c1.
What is the InChIKey of 2-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The InChIKey is XMGCACLCUHBHJI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-26-16-7-4-6-14(11-16)18-9-10-22(18)19(24)13-23-20(25)17-8-3-2-5-15(17)12-21-23/h2-8,11-12,18H,9-10,13H2,1H3/t18-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]phthalazin-1-one?
2-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]phthalazin-1-one has a molecular weight of 349.39 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]phthalazin-1-one is sourced from PubChem (CID 97152481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).