1-(2-cyclopropyl-2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid

C19H26F3N3O4 — CID 136576182

IUPAC1-(2-cyclopropyl-2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid
SMILESCC(C)(CNC(=O)Nc1ccc2c(c1)CNCCO2)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2.C2HF3O2/c1-17(2,13-3-4-13)11-19-16(21)20-14-5-6-15-12(9-14)10-18-7-8-22-15;3-2(4,5)1(6)7/h5-6,9,13,18H,3-4,7-8,10-11H2,1-2H3,(H2,19,20,21);(H,6,7)
InChIKeyNGMCXBGSQNVTOR-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.36
Rot. Bonds4

About 1-(2-cyclopropyl-2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid

1-(2-cyclopropyl-2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 136576182) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-(2-cyclopropyl-2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-cyclopropyl-2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID136576182
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Name1-(2-cyclopropyl-2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid
SMILESCC(C)(CNC(=O)Nc1ccc2c(c1)CNCCO2)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2.C2HF3O2/c1-17(2,13-3-4-13)11-19-16(21)20-14-5-6-15-12(9-14)10-18-7-8-22-15;3-2(4,5)1(6)7/h5-6,9,13,18H,3-4,7-8,10-11H2,1-2H3,(H2,19,20,21);(H,6,7)
InChIKeyNGMCXBGSQNVTOR-UHFFFAOYSA-N
XLogP3.36
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid
CID 166178285
1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid
CID 166237520
N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)cyclopropanecarboxamide
CID 91909393
1-(2-cyclopropyl-2-methylpropyl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)urea
CID 138021590
2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 128765116
2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide
CID 166336751
N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 122438006
1-(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-(2,2-dimethylpropyl)urea
CID 110747559
1-(3,4-dihydro-2H-chromen-6-yl)-3-(oxan-3-ylmethyl)urea
CID 126769025
1-(cyclohexylmethyl)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 66936252
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-methyl-2-(4-methylphenyl)propyl]urea
CID 113214268
N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
CID 122485771

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-cyclopropyl-2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid (CID 136576182) is 1-(2-cyclopropyl-2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-cyclopropyl-2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-cyclopropyl-2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid is CC(C)(CNC(=O)Nc1ccc2c(c1)CNCCO2)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-cyclopropyl-2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is NGMCXBGSQNVTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.C2HF3O2/c1-17(2,13-3-4-13)11-19-16(21)20-14-5-6-15-12(9-14)10-18-7-8-22-15;3-2(4,5)1(6)7/h5-6,9,13,18H,3-4,7-8,10-11H2,1-2H3,(H2,19,20,21);(H,6,7).
What are the key properties of 1-(2-cyclopropyl-2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid?
1-(2-cyclopropyl-2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 417.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136576182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).