N-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

C25H18N2O5 — CID 39060219

IUPACN-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCc1ccc2c(c1)OC(=O)CN2CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H18N2O5/c1-14-6-9-20-21(10-14)32-23(29)13-27(20)12-22(28)26-15-7-8-18-19(11-15)25(31)17-5-3-2-4-16(17)24(18)30/h2-11H,12-13H2,1H3,(H,26,28)
InChIKeyXNRUYOLIRQNBJD-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.13
Rot. Bonds3

About N-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

N-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 39060219) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID39060219
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCc1ccc2c(c1)OC(=O)CN2CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H18N2O5/c1-14-6-9-20-21(10-14)32-23(29)13-27(20)12-22(28)26-15-7-8-18-19(11-15)25(31)17-5-3-2-4-16(17)24(18)30/h2-11H,12-13H2,1H3,(H,26,28)
InChIKeyXNRUYOLIRQNBJD-UHFFFAOYSA-N
XLogP3.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060264
2-chloro-5-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 39060055
N-(3-cyanophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060014
ethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39059882
2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 39059207
N-(3-chloro-4-methylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837562
N-(3,4-dichlorophenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059062
N-(4-tert-butylphenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059209
N-[4-(dimethylamino)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059321
3-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
CID 39067795
N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058739
2-hydroxy-4-[[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 39069910

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 39060219) is N-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is Cc1ccc2c(c1)OC(=O)CN2CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is XNRUYOLIRQNBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O5/c1-14-6-9-20-21(10-14)32-23(29)13-27(20)12-22(28)26-15-7-8-18-19(11-15)25(31)17-5-3-2-4-16(17)24(18)30/h2-11H,12-13H2,1H3,(H,26,28).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 426.43 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-2-yl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 39060219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).