9-fluoro-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one

C12H14FNO2 — CID 104523594

IUPAC9-fluoro-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
SMILESCc1ccc(F)c2c1NC(=O)CC(C)(C)O2
InChIInChI=1S/C12H14FNO2/c1-7-4-5-8(13)11-10(7)14-9(15)6-12(2,3)16-11/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyPETILISIUXEGGT-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.63
Rot. Bonds

About 9-fluoro-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one

9-fluoro-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one (PubChem CID 104523594) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 9-fluoro-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-fluoro-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
PubChem CID104523594
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name9-fluoro-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
SMILESCc1ccc(F)c2c1NC(=O)CC(C)(C)O2
InChIInChI=1S/C12H14FNO2/c1-7-4-5-8(13)11-10(7)14-9(15)6-12(2,3)16-11/h4-5H,6H2,1-3H3,(H,14,15)
InChIKeyPETILISIUXEGGT-UHFFFAOYSA-N
XLogP2.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 826073
8-Methoxyflindersine
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CID 44288607
Octadec-9-enoic acid (2-methoxy-6-methyl-phenyl)-amide
CID 44288647
2-Oxo-1,2-dihydroquinolin-8-yl acetate
CID 268240
8-Methoxyquinolin-2(1H)-one
CID 3585266
4,8-dimethoxy-3-methyl-1H-quinolin-2-one
CID 10846522
(3-ethyl-4-methyl-2-oxo-1H-quinolin-8-yl) acetate
CID 46907158
3-fluoro-8-methoxy-1H-quinolin-2-one
CID 54246162
6-Fluoro-8-methoxyquinolin-2(1H)-one
CID 54446200
N-(2-Methoxy-6-methylphenyl)acetamide
CID 578995
9-fluoro-2-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 156273183

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 9-fluoro-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one (CID 104523594) is 9-fluoro-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-fluoro-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-fluoro-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one is Cc1ccc(F)c2c1NC(=O)CC(C)(C)O2.
What is the InChIKey of 9-fluoro-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is PETILISIUXEGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-7-4-5-8(13)11-10(7)14-9(15)6-12(2,3)16-11/h4-5H,6H2,1-3H3,(H,14,15).
What are the key properties of 9-fluoro-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one?
9-fluoro-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 223.25 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2,2,6-trimethyl-3,5-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 104523594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).