3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone

C17H16FNO2 — CID 63213066

IUPAC3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCOc3ccccc3C2)ccc1F
InChIInChI=1S/C17H16FNO2/c1-12-10-13(6-7-15(12)18)17(20)19-8-9-21-16-5-3-2-4-14(16)11-19/h2-7,10H,8-9,11H2,1H3
InChIKeyBFWNZXNSHLEBMB-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.17
Rot. Bonds1

About 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone

3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone (PubChem CID 63213066) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone
PubChem CID63213066
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCOc3ccccc3C2)ccc1F
InChIInChI=1S/C17H16FNO2/c1-12-10-13(6-7-15(12)18)17(20)19-8-9-21-16-5-3-2-4-14(16)11-19/h2-7,10H,8-9,11H2,1H3
InChIKeyBFWNZXNSHLEBMB-UHFFFAOYSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-methylphenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 79466189
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone
CID 110870583
[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 110814917
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-fluoro-4-methylphenyl)methanone
CID 79781770
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 71998751
(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150401
7,8-dihydro-5H-1,6-naphthyridin-6-yl-(4-fluoro-3-methylphenyl)methanone
CID 63213138
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 104929654
3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile
CID 61151051
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(5-iodothiophen-3-yl)methanone
CID 78949525
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
(2-bromo-4-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 103764332

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone?
The IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone (CID 63213066) is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone?
The canonical SMILES for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone is Cc1cc(C(=O)N2CCOc3ccccc3C2)ccc1F.
What is the InChIKey of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone?
The InChIKey is BFWNZXNSHLEBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-12-10-13(6-7-15(12)18)17(20)19-8-9-21-16-5-3-2-4-14(16)11-19/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone?
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone has a molecular weight of 285.32 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 63213066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).