7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one

C21H22F3N3O3 — CID 167299828

IUPAC7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one
SMILESCc1cc(N2CC(C)OC(C(F)(F)F)C2)ccc1Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C21H22F3N3O3/c1-12-7-15(27-9-13(2)30-19(10-27)21(22,23)24)4-6-16(12)25-14-3-5-17-18(8-14)29-11-20(28)26-17/h3-8,13,19,25H,9-11H2,1-2H3,(H,26,28)
InChIKeyJCOCWQVIIREWHJ-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.23
Rot. Bonds3

About 7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one

7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one (PubChem CID 167299828) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one
PubChem CID167299828
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one
SMILESCc1cc(N2CC(C)OC(C(F)(F)F)C2)ccc1Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C21H22F3N3O3/c1-12-7-15(27-9-13(2)30-19(10-27)21(22,23)24)4-6-16(12)25-14-3-5-17-18(8-14)29-11-20(28)26-17/h3-8,13,19,25H,9-11H2,1-2H3,(H,26,28)
InChIKeyJCOCWQVIIREWHJ-UHFFFAOYSA-N
XLogP4.23
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one
CID 167300352
8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 167299803
8-[2-methyl-4-[3-(trifluoromethoxy)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 167299859
8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 167300313
7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one
CID 167300314
7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one
CID 167300460
1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol
CID 175555992
5-N-[4-(2,6-dimethylmorpholin-4-yl)-2-methylphenyl]-1-methylbenzimidazole-2,5-diamine
CID 167300182
(2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide
CID 125156301
4-methyl-N-(3-oxo-4H-1,4-benzoxazin-7-yl)benzenesulfonamide
CID 110504134
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 78893189
7-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 82212135

Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one (CID 167299828) is 7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one is Cc1cc(N2CC(C)OC(C(F)(F)F)C2)ccc1Nc1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of 7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one?
The InChIKey is JCOCWQVIIREWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-12-7-15(27-9-13(2)30-19(10-27)21(22,23)24)4-6-16(12)25-14-3-5-17-18(8-14)29-11-20(28)26-17/h3-8,13,19,25H,9-11H2,1-2H3,(H,26,28).
What are the key properties of 7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one?
7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one has a molecular weight of 421.42 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167299828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).