(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).