7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one

C16H13ClFNO2 — CID 71728840

IUPAC7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one
SMILESCN1C(=O)COCc2cc(-c3ccc(F)c(Cl)c3)ccc21
InChIInChI=1S/C16H13ClFNO2/c1-19-15-5-3-10(6-12(15)8-21-9-16(19)20)11-2-4-14(18)13(17)7-11/h2-7H,8-9H2,1H3
InChIKeyGCTNXCGOSBYDKF-UHFFFAOYSA-N
MW305.74 g/mol
LogP3.64
Rot. Bonds1

About 7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one

7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one (PubChem CID 71728840) has the molecular formula C16H13ClFNO2 and a molecular weight of 305.74 g/mol. Its IUPAC name is 7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one
PubChem CID71728840
Molecular FormulaC16H13ClFNO2
Molecular Weight305.74 g/mol
Exact Mass305.06
IUPAC Name7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one
SMILESCN1C(=O)COCc2cc(-c3ccc(F)c(Cl)c3)ccc21
InChIInChI=1S/C16H13ClFNO2/c1-19-15-5-3-10(6-12(15)8-21-9-16(19)20)11-2-4-14(18)13(17)7-11/h2-7H,8-9H2,1H3
InChIKeyGCTNXCGOSBYDKF-UHFFFAOYSA-N
XLogP3.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
CID 71447828
2-[6-(3-chloro-4-fluorophenyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
CID 46206267
7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
CID 71448775
3-chloro-4-fluoro-N-(1-methyl-2-oxo-3H-indol-5-yl)benzenesulfonamide
CID 18570718
1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one
CID 54538115
2-chloro-4-(3-chloro-4-fluorophenyl)aniline
CID 107607731
7-[3-(hydroxymethyl)phenyl]-1-propyl-5H-4,1-benzoxazepin-2-one
CID 71728662
5-[chloro-(4-chlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61083787
1-(cyclohexylmethyl)-7-(1-methylpyrazol-4-yl)-5H-4,1-benzoxazepin-2-one
CID 71448378
5-[chloro-(2,4-dichlorophenyl)methyl]-1-methyl-3H-indol-2-one
CID 61084786
3-(3-chloro-4-fluorophenyl)-1-methylpyrazol-4-amine
CID 83217060
7-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5H-4,1-benzoxazepin-2-one
CID 71448723

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one (CID 71728840) is 7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one is CN1C(=O)COCc2cc(-c3ccc(F)c(Cl)c3)ccc21.
What is the InChIKey of 7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one?
The InChIKey is GCTNXCGOSBYDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO2/c1-19-15-5-3-10(6-12(15)8-21-9-16(19)20)11-2-4-14(18)13(17)7-11/h2-7H,8-9H2,1H3.
What are the key properties of 7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one?
7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one has a molecular weight of 305.74 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71728840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).