(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate

C20H14ClN3O5 — CID 135729992

IUPAC(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)OCc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C20H14ClN3O5/c21-11-5-6-14-15(9-11)22-16(23-18(14)26)10-29-17(25)7-8-24-19(27)12-3-1-2-4-13(12)20(24)28/h1-6,9H,7-8,10H2,(H,22,23,26)
InChIKeyXWYLAJBEBGCSII-UHFFFAOYSA-N
MW411.80 g/mol
LogP2.31
Rot. Bonds5

About (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 135729992) has the molecular formula C20H14ClN3O5 and a molecular weight of 411.80 g/mol. Its IUPAC name is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID135729992
Molecular FormulaC20H14ClN3O5
Molecular Weight411.80 g/mol
Exact Mass411.06
IUPAC Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)OCc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C20H14ClN3O5/c21-11-5-6-14-15(9-11)22-16(23-18(14)26)10-29-17(25)7-8-24-19(27)12-3-1-2-4-13(12)20(24)28/h1-6,9H,7-8,10H2,(H,22,23,26)
InChIKeyXWYLAJBEBGCSII-UHFFFAOYSA-N
XLogP2.31
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.80
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 135729983
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 135729976
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 135850152
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 135737744
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 135729921
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 135729889
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
CID 135738012
(4-oxo-3H-quinazolin-2-yl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 135723683
(2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3379267
(4-oxo-3H-quinazolin-2-yl)methyl 2-(4-chlorophenoxy)acetate
CID 135734857
(4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate
CID 135734942
(4-aminoquinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 55453723

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 135729992) is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate is O=C(CCN1C(=O)c2ccccc2C1=O)OCc1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is XWYLAJBEBGCSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O5/c21-11-5-6-14-15(9-11)22-16(23-18(14)26)10-29-17(25)7-8-24-19(27)12-3-1-2-4-13(12)20(24)28/h1-6,9H,7-8,10H2,(H,22,23,26).
What are the key properties of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 411.80 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 135729992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).