7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

C16H9ClF3NO3 — CID 5327774

IUPAC7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESO=C1COC(C#Cc2ccoc2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C16H9ClF3NO3/c17-11-1-2-13-12(7-11)15(16(18,19)20,24-9-14(22)21-13)5-3-10-4-6-23-8-10/h1-2,4,6-8H,9H2,(H,21,22)
InChIKeyYCJGNCRQLJTPHJ-UHFFFAOYSA-N
MW355.70 g/mol
LogP3.71
Rot. Bonds

About 7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (PubChem CID 5327774) has the molecular formula C16H9ClF3NO3 and a molecular weight of 355.70 g/mol. Its IUPAC name is 7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
PubChem CID5327774
Molecular FormulaC16H9ClF3NO3
Molecular Weight355.70 g/mol
Exact Mass355.02
IUPAC Name7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESO=C1COC(C#Cc2ccoc2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C16H9ClF3NO3/c17-11-1-2-13-12(7-11)15(16(18,19)20,24-9-14(22)21-13)5-3-10-4-6-23-8-10/h1-2,4,6-8H,9H2,(H,21,22)
InChIKeyYCJGNCRQLJTPHJ-UHFFFAOYSA-N
XLogP3.71
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.70
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-5-(2-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 5327771
7-fluoro-5-(3-methylbut-1-ynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 15486988
(3S,5S)-7-chloro-5-[2-(furan-2-yl)ethynyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 56982471
(4S)-6-chloro-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 101346715
(4S)-6-chloro-4-(3-methylbut-3-en-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76969391
(4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76966651
(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine
CID 167538689
3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile
CID 68865225
(E)-but-2-enedioic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 175206874
7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one
CID 68864080
7-chloro-5-(2-cyclopropylethynyl)-3-propyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 18387398
6-chloro-4-(2-cyclopropylethynyl)-3-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)-1H-quinazolin-2-one
CID 11854333

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (CID 5327774) is 7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is O=C1COC(C#Cc2ccoc2)(C(F)(F)F)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The InChIKey is YCJGNCRQLJTPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3NO3/c17-11-1-2-13-12(7-11)15(16(18,19)20,24-9-14(22)21-13)5-3-10-4-6-23-8-10/h1-2,4,6-8H,9H2,(H,21,22).
What are the key properties of 7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one has a molecular weight of 355.70 g/mol, XLogP of 3.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 5327774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).