8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C20H20F3N3O2 — CID 167299803

IUPAC8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(N2CC(C(F)(F)F)C2)ccc1Nc1ccc2c(c1)OCCC(=O)N2
InChIInChI=1S/C20H20F3N3O2/c1-12-8-15(26-10-13(11-26)20(21,22)23)3-5-16(12)24-14-2-4-17-18(9-14)28-7-6-19(27)25-17/h2-5,8-9,13,24H,6-7,10-11H2,1H3,(H,25,27)
InChIKeyBSNBARLCIMYKBZ-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.46
Rot. Bonds3

About 8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one

8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 167299803) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID167299803
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(N2CC(C(F)(F)F)C2)ccc1Nc1ccc2c(c1)OCCC(=O)N2
InChIInChI=1S/C20H20F3N3O2/c1-12-8-15(26-10-13(11-26)20(21,22)23)3-5-16(12)24-14-2-4-17-18(9-14)28-7-6-19(27)25-17/h2-5,8-9,13,24H,6-7,10-11H2,1H3,(H,25,27)
InChIKeyBSNBARLCIMYKBZ-UHFFFAOYSA-N
XLogP4.46
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one
CID 167299828
7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one
CID 167300352
1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol
CID 175555992
7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one
CID 167300460
7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one
CID 167300314
N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide
CID 167300208
8-methoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 90351253
8-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 130009664
1-methyl-6-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]indole-3-carboxamide
CID 167299844
4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carbonitrile
CID 84661392

Frequently Asked Questions

What is the IUPAC name of 8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 167299803) is 8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1cc(N2CC(C(F)(F)F)C2)ccc1Nc1ccc2c(c1)OCCC(=O)N2.
What is the InChIKey of 8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is BSNBARLCIMYKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-12-8-15(26-10-13(11-26)20(21,22)23)3-5-16(12)24-14-2-4-17-18(9-14)28-7-6-19(27)25-17/h2-5,8-9,13,24H,6-7,10-11H2,1H3,(H,25,27).
What are the key properties of 8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 391.39 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 167299803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).