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

C20H20F3N3O3 — CID 167299859

IUPAC8-[2-methyl-4-[3-(trifluoromethoxy)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(N2CC(OC(F)(F)F)C2)ccc1Nc1ccc2c(c1)OCCC(=O)N2
InChIInChI=1S/C20H20F3N3O3/c1-12-8-14(26-10-15(11-26)29-20(21,22)23)3-5-16(12)24-13-2-4-17-18(9-13)28-7-6-19(27)25-17/h2-5,8-9,15,24H,6-7,10-11H2,1H3,(H,25,27)
InChIKeyQDEQZNIRMISGSG-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.18
Rot. Bonds4

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

8-[2-methyl-4-[3-(trifluoromethoxy)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 167299859) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 8-[2-methyl-4-[3-(trifluoromethoxy)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name8-[2-methyl-4-[3-(trifluoromethoxy)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID167299859
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name8-[2-methyl-4-[3-(trifluoromethoxy)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(N2CC(OC(F)(F)F)C2)ccc1Nc1ccc2c(c1)OCCC(=O)N2
InChIInChI=1S/C20H20F3N3O3/c1-12-8-14(26-10-15(11-26)29-20(21,22)23)3-5-16(12)24-13-2-4-17-18(9-13)28-7-6-19(27)25-17/h2-5,8-9,15,24H,6-7,10-11H2,1H3,(H,25,27)
InChIKeyQDEQZNIRMISGSG-UHFFFAOYSA-N
XLogP4.18
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.18
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

8-[2-methyl-4-[3-(trifluoromethyl)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 167299803
8-[4-(azetidin-1-yl)-2-methylanilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 167300313
7-[4-(3-methoxyazetidin-1-yl)-2-methylanilino]-4H-1,4-benzoxazin-3-one
CID 167300352
7-[2-methyl-4-[2-methyl-6-(trifluoromethyl)morpholin-4-yl]anilino]-4H-1,4-benzoxazin-3-one
CID 167299828
1-[3-methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-8-ylamino)phenyl]-3-(trifluoromethyl)azetidin-3-ol
CID 175555992
7-[4-(4-methylpiperidin-1-yl)anilino]-4H-1,4-benzoxazin-3-one
CID 167300314
8-methoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 90351253
7-[3-methoxy-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]-4H-1,4-benzoxazin-3-one
CID 167300460
8-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 130009664
N-methyl-N-[[2-(methylamino)-5-[2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]phenyl]methyl]formamide
CID 167300208
4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carbonitrile
CID 84661392
8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carbonitrile
CID 90351505

Frequently Asked Questions

What is the IUPAC name of 8-[2-methyl-4-[3-(trifluoromethoxy)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 8-[2-methyl-4-[3-(trifluoromethoxy)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 167299859) is 8-[2-methyl-4-[3-(trifluoromethoxy)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 8-[2-methyl-4-[3-(trifluoromethoxy)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 8-[2-methyl-4-[3-(trifluoromethoxy)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1cc(N2CC(OC(F)(F)F)C2)ccc1Nc1ccc2c(c1)OCCC(=O)N2.
What is the InChIKey of 8-[2-methyl-4-[3-(trifluoromethoxy)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is QDEQZNIRMISGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-12-8-14(26-10-15(11-26)29-20(21,22)23)3-5-16(12)24-13-2-4-17-18(9-13)28-7-6-19(27)25-17/h2-5,8-9,15,24H,6-7,10-11H2,1H3,(H,25,27).
What are the key properties of 8-[2-methyl-4-[3-(trifluoromethoxy)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
8-[2-methyl-4-[3-(trifluoromethoxy)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 407.39 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-methyl-4-[3-(trifluoromethoxy)azetidin-1-yl]anilino]-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 167299859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).