N-[4-(6,7,10-trimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-3-yl)phenyl]acetamide

C22H22N2O4 — CID 4972776

IUPACN-[4-(6,7,10-trimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-3-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2COc3c(cc4c(C)c(C)c(=O)oc4c3C)C2)cc1
InChIInChI=1S/C22H22N2O4/c1-12-13(2)22(26)28-21-14(3)20-16(9-19(12)21)10-24(11-27-20)18-7-5-17(6-8-18)23-15(4)25/h5-9H,10-11H2,1-4H3,(H,23,25)
InChIKeyZXLMAXOMYLHKHF-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.03
Rot. Bonds2

About N-[4-(6,7,10-trimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-3-yl)phenyl]acetamide

N-[4-(6,7,10-trimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-3-yl)phenyl]acetamide (PubChem CID 4972776) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[4-(6,7,10-trimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(6,7,10-trimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-3-yl)phenyl]acetamide
PubChem CID4972776
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-[4-(6,7,10-trimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-3-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2COc3c(cc4c(C)c(C)c(=O)oc4c3C)C2)cc1
InChIInChI=1S/C22H22N2O4/c1-12-13(2)22(26)28-21-14(3)20-16(9-19(12)21)10-24(11-27-20)18-7-5-17(6-8-18)23-15(4)25/h5-9H,10-11H2,1-4H3,(H,23,25)
InChIKeyZXLMAXOMYLHKHF-UHFFFAOYSA-N
XLogP4.03
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)phenyl]acetamide
CID 4897785
2-methyl-6-[3-(trifluoromethyl)phenyl]-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 3722023
6,7,10-trimethyl-3-(pyridin-3-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4972479
6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3825481
6-chloro-9-(3-fluoro-4-methylphenyl)-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3698219
6-chloro-3,4-dimethyl-9-(3-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 4261109
N-[3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]acetamide
CID 945487
methyl 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
CID 4913902
methyl 2-[3-[(3R)-1,1-dioxothiolan-3-yl]-6,10-dimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-7-yl]acetate
CID 41008397
7-methyl-10-(2-phenylpropyl)-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one
CID 3565157
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4818836

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7,10-trimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-3-yl)phenyl]acetamide?
The IUPAC name of N-[4-(6,7,10-trimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-3-yl)phenyl]acetamide (CID 4972776) is N-[4-(6,7,10-trimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(6,7,10-trimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-3-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(6,7,10-trimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-3-yl)phenyl]acetamide is CC(=O)Nc1ccc(N2COc3c(cc4c(C)c(C)c(=O)oc4c3C)C2)cc1.
What is the InChIKey of N-[4-(6,7,10-trimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-3-yl)phenyl]acetamide?
The InChIKey is ZXLMAXOMYLHKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-12-13(2)22(26)28-21-14(3)20-16(9-19(12)21)10-24(11-27-20)18-7-5-17(6-8-18)23-15(4)25/h5-9H,10-11H2,1-4H3,(H,23,25).
What are the key properties of N-[4-(6,7,10-trimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-3-yl)phenyl]acetamide?
N-[4-(6,7,10-trimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-3-yl)phenyl]acetamide has a molecular weight of 378.43 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7,10-trimethyl-8-oxo-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-3-yl)phenyl]acetamide is sourced from PubChem (CID 4972776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).