2-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione

C23H21N3O3 — CID 18444348

IUPAC2-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C23H21N3O3/c27-20-14-23(10-3-4-11-23)22(29)26(20)16-7-5-6-15(12-16)13-19-17-8-1-2-9-18(17)21(28)25-24-19/h1-2,5-9,12H,3-4,10-11,13-14H2,(H,25,28)
InChIKeyZKLKSBPEGBKGKV-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.34
Rot. Bonds3

About 2-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione

2-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 18444348) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID18444348
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name2-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C23H21N3O3/c27-20-14-23(10-3-4-11-23)22(29)26(20)16-7-5-6-15(12-16)13-19-17-8-1-2-9-18(17)21(28)25-24-19/h1-2,5-9,12H,3-4,10-11,13-14H2,(H,25,28)
InChIKeyZKLKSBPEGBKGKV-UHFFFAOYSA-N
XLogP3.34
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione (CID 18444348) is 2-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione is O=C1CC2(CCCC2)C(=O)N1c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 2-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is ZKLKSBPEGBKGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c27-20-14-23(10-3-4-11-23)22(29)26(20)16-7-5-6-15(12-16)13-19-17-8-1-2-9-18(17)21(28)25-24-19/h1-2,5-9,12H,3-4,10-11,13-14H2,(H,25,28).
What are the key properties of 2-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione?
2-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 387.44 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 18444348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).