tert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate

C14H15F3N2O4 — CID 134412879

IUPACtert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COc2c(F)c(F)cc(F)c2NC1=O
InChIInChI=1S/C14H15F3N2O4/c1-14(2,3)23-13(21)18-8-5-22-11-9(17)6(15)4-7(16)10(11)19-12(8)20/h4,8H,5H2,1-3H3,(H,18,21)(H,19,20)/t8-/m0/s1
InChIKeyINXMOUZHXYXVBZ-QMMMGPOBSA-N
MW332.28 g/mol
LogP2.33
Rot. Bonds1

About tert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate

tert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 134412879) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is tert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
PubChem CID134412879
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Nametert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COc2c(F)c(F)cc(F)c2NC1=O
InChIInChI=1S/C14H15F3N2O4/c1-14(2,3)23-13(21)18-8-5-22-11-9(17)6(15)4-7(16)10(11)19-12(8)20/h4,8H,5H2,1-3H3,(H,18,21)(H,19,20)/t8-/m0/s1
InChIKeyINXMOUZHXYXVBZ-QMMMGPOBSA-N
XLogP2.33
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(9-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)carbamate
CID 67076732
tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 59362122
tert-butyl N-[(3S)-6-iodo-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 139416171
tert-butyl N-[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 157046169
(3S)-3-amino-7-fluoro-3,5-dihydro-2H-1,5-benzoxazepin-4-one;tert-butyl N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 159129582
tert-butyl N-(2-oxo-3,4-dihydro-1H-pyrido[3,4-b][1,4]oxazepin-3-yl)carbamate
CID 146158051
tert-butyl N-[(3S)-7-(2-methoxyoxiran-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 167005354
(3S)-7,8-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylic acid
CID 90917131
tert-butyl N-(6-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamate
CID 155190208
tert-butyl N-(7-chloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)carbamate
CID 54520306
tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 118564290
tert-butyl N-[(3R)-6-(difluoromethoxy)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 178034413

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate (CID 134412879) is tert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1COc2c(F)c(F)cc(F)c2NC1=O.
What is the InChIKey of tert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
The InChIKey is INXMOUZHXYXVBZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c1-14(2,3)23-13(21)18-8-5-22-11-9(17)6(15)4-7(16)10(11)19-12(8)20/h4,8H,5H2,1-3H3,(H,18,21)(H,19,20)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate?
tert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 332.28 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-6,8,9-trifluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 134412879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).