(2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

C14H18FNO2 — CID 80712132

IUPAC(2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCc1cccc(C(=O)N2CCCOC(C)C2)c1F
InChIInChI=1S/C14H18FNO2/c1-10-5-3-6-12(13(10)15)14(17)16-7-4-8-18-11(2)9-16/h3,5-6,11H,4,7-9H2,1-2H3
InChIKeyIZHMGHDJMBEXKM-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.39
Rot. Bonds1

About (2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

(2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 80712132) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is (2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID80712132
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name(2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCc1cccc(C(=O)N2CCCOC(C)C2)c1F
InChIInChI=1S/C14H18FNO2/c1-10-5-3-6-12(13(10)15)14(17)16-7-4-8-18-11(2)9-16/h3,5-6,11H,4,7-9H2,1-2H3
InChIKeyIZHMGHDJMBEXKM-UHFFFAOYSA-N
XLogP2.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62972888
(3-hydroxy-2-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 82829577
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(2-fluoro-3-methylphenyl)methanone
CID 103933005
(2-methyl-1,4-oxazepan-4-yl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methanone
CID 136545688
(3-fluoro-2-hydrazinylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968377
(2-hydroxy-3-methylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 42928657
(2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 172647311
[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylmorpholin-4-yl)methanone
CID 79885901
(2-methyl-1,4-oxazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 62973493
(2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 103890430
(2-fluoro-3-methylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 81481180
1H-indol-4-yl-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968875

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of (2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 80712132) is (2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is Cc1cccc(C(=O)N2CCCOC(C)C2)c1F.
What is the InChIKey of (2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is IZHMGHDJMBEXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-10-5-3-6-12(13(10)15)14(17)16-7-4-8-18-11(2)9-16/h3,5-6,11H,4,7-9H2,1-2H3.
What are the key properties of (2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
(2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 251.30 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 80712132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).