(7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate

C24H22N2O7 — CID 94732870

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
SMILESCC(=O)Nc1ccc2c(COC(=O)CCN3C(=O)[C@@H](C)Oc4ccccc43)cc(=O)oc2c1
InChIInChI=1S/C24H22N2O7/c1-14-24(30)26(19-5-3-4-6-20(19)32-14)10-9-22(28)31-13-16-11-23(29)33-21-12-17(25-15(2)27)7-8-18(16)21/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,27)/t14-/m1/s1
InChIKeyKPQGZMXHXQBBSB-CQSZACIVSA-N
MW450.45 g/mol
LogP3.00
Rot. Bonds6

About (7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate

(7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate (PubChem CID 94732870) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
PubChem CID94732870
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
SMILESCC(=O)Nc1ccc2c(COC(=O)CCN3C(=O)[C@@H](C)Oc4ccccc43)cc(=O)oc2c1
InChIInChI=1S/C24H22N2O7/c1-14-24(30)26(19-5-3-4-6-20(19)32-14)10-9-22(28)31-13-16-11-23(29)33-21-12-17(25-15(2)27)7-8-18(16)21/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,27)/t14-/m1/s1
InChIKeyKPQGZMXHXQBBSB-CQSZACIVSA-N
XLogP3.00
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46648793
(7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate
CID 2483720
[2-(methylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649329
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46650801
(7-acetamido-2-oxochromen-4-yl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 42928948
(7-acetamido-2-oxochromen-4-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98412806
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46648771
(2-anilino-1,3-thiazol-4-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 42923617
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649350
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 42922808
(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-ethoxyphenyl)acetate
CID 16506936

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate (CID 94732870) is (7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate is CC(=O)Nc1ccc2c(COC(=O)CCN3C(=O)[C@@H](C)Oc4ccccc43)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate?
The InChIKey is KPQGZMXHXQBBSB-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22N2O7/c1-14-24(30)26(19-5-3-4-6-20(19)32-14)10-9-22(28)31-13-16-11-23(29)33-21-12-17(25-15(2)27)7-8-18(16)21/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,27)/t14-/m1/s1.
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate?
(7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate has a molecular weight of 450.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate is sourced from PubChem (CID 94732870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).