(3S)-3-[[hydroxy-[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]methyl]amino]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C16H16F3N3O4 — CID 130316983

IUPAC(3S)-3-[[hydroxy-[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]methyl]amino]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](NC(O)c2cc(CC(F)(F)F)on2)COc2ccccc21
InChIInChI=1S/C16H16F3N3O4/c1-22-12-4-2-3-5-13(12)25-8-11(15(22)24)20-14(23)10-6-9(26-21-10)7-16(17,18)19/h2-6,11,14,20,23H,7-8H2,1H3/t11-,14?/m0/s1
InChIKeyFUHZWHKYQDDJAD-ZSOXZCCMSA-N
MW371.32 g/mol
LogP1.78
Rot. Bonds4

About (3S)-3-[[hydroxy-[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]methyl]amino]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-3-[[hydroxy-[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]methyl]amino]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 130316983) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is (3S)-3-[[hydroxy-[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]methyl]amino]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-[[hydroxy-[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]methyl]amino]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID130316983
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Name(3S)-3-[[hydroxy-[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]methyl]amino]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](NC(O)c2cc(CC(F)(F)F)on2)COc2ccccc21
InChIInChI=1S/C16H16F3N3O4/c1-22-12-4-2-3-5-13(12)25-8-11(15(22)24)20-14(23)10-6-9(26-21-10)7-16(17,18)19/h2-6,11,14,20,23H,7-8H2,1H3/t11-,14?/m0/s1
InChIKeyFUHZWHKYQDDJAD-ZSOXZCCMSA-N
XLogP1.78
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 118557145
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide
CID 158982673
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(trifluoromethyl)triazolo[1,5-a]pyridine-3-carboxamide
CID 140764657
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide
CID 10295435
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)propanamide
CID 10202061
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-6-(trifluoromethyl)imidazo[1,5-a]pyridine-3-carboxamide
CID 140764830
N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-pentyl-2H-pyrrole-5-carboxamide
CID 157211284
1-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
CID 118557523
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 138548748
N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide
CID 176882727
cis-(1R,2S)-2-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)cyclopropane-1-carboxamide
CID 155164365

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[hydroxy-[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]methyl]amino]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-[[hydroxy-[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]methyl]amino]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 130316983) is (3S)-3-[[hydroxy-[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]methyl]amino]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-[[hydroxy-[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]methyl]amino]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-[[hydroxy-[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]methyl]amino]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)[C@@H](NC(O)c2cc(CC(F)(F)F)on2)COc2ccccc21.
What is the InChIKey of (3S)-3-[[hydroxy-[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]methyl]amino]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is FUHZWHKYQDDJAD-ZSOXZCCMSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c1-22-12-4-2-3-5-13(12)25-8-11(15(22)24)20-14(23)10-6-9(26-21-10)7-16(17,18)19/h2-6,11,14,20,23H,7-8H2,1H3/t11-,14?/m0/s1.
What are the key properties of (3S)-3-[[hydroxy-[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]methyl]amino]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3-[[hydroxy-[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]methyl]amino]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 371.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[hydroxy-[5-(2,2,2-trifluoroethyl)-1,2-oxazol-3-yl]methyl]amino]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 130316983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).