N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

C21H18F3N3O5 — CID 155522508

IUPACN-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESCNC(=O)C[C@H]1COc2cc(C(F)(F)F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H18F3N3O5/c1-25-18(28)8-13-9-31-17-7-12(21(22,23)24)3-4-15(17)27(13)20(30)11-2-5-16-14(6-11)26-19(29)10-32-16/h2-7,13H,8-10H2,1H3,(H,25,28)(H,26,29)/t13-/m0/s1
InChIKeyJJTJZAROTNIJSJ-ZDUSSCGKSA-N
MW449.39 g/mol
LogP2.58
Rot. Bonds3

About N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (PubChem CID 155522508) has the molecular formula C21H18F3N3O5 and a molecular weight of 449.39 g/mol. Its IUPAC name is N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
PubChem CID155522508
Molecular FormulaC21H18F3N3O5
Molecular Weight449.39 g/mol
Exact Mass449.12
IUPAC NameN-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESCNC(=O)C[C@H]1COc2cc(C(F)(F)F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H18F3N3O5/c1-25-18(28)8-13-9-31-17-7-12(21(22,23)24)3-4-15(17)27(13)20(30)11-2-5-16-14(6-11)26-19(29)10-32-16/h2-7,13H,8-10H2,1H3,(H,25,28)(H,26,29)/t13-/m0/s1
InChIKeyJJTJZAROTNIJSJ-ZDUSSCGKSA-N
XLogP2.58
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The IUPAC name of N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (CID 155522508) is N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.
What is the SMILES notation for N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The canonical SMILES for N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is CNC(=O)C[C@H]1COc2cc(C(F)(F)F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The InChIKey is JJTJZAROTNIJSJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18F3N3O5/c1-25-18(28)8-13-9-31-17-7-12(21(22,23)24)3-4-15(17)27(13)20(30)11-2-5-16-14(6-11)26-19(29)10-32-16/h2-7,13H,8-10H2,1H3,(H,25,28)(H,26,29)/t13-/m0/s1.
What are the key properties of N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide has a molecular weight of 449.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is sourced from PubChem (CID 155522508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).