(2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

C13H16FNO2 — CID 62972888

IUPAC(2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2ccccc2F)CCCO1
InChIInChI=1S/C13H16FNO2/c1-10-9-15(7-4-8-17-10)13(16)11-5-2-3-6-12(11)14/h2-3,5-6,10H,4,7-9H2,1H3
InChIKeyWBDYBVFRJAAKHX-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.08
Rot. Bonds1

About (2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

(2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 62972888) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID62972888
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2ccccc2F)CCCO1
InChIInChI=1S/C13H16FNO2/c1-10-9-15(7-4-8-17-10)13(16)11-5-2-3-6-12(11)14/h2-3,5-6,10H,4,7-9H2,1H3
InChIKeyWBDYBVFRJAAKHX-UHFFFAOYSA-N
XLogP2.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-fluoro-2-hydrazinylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968377
(2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 80712132
(4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62986686
(3-hydroxy-2-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 82829577
(2-methyl-1,4-oxazepan-4-yl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methanone
CID 136545688
[(2S)-2-(aminomethyl)morpholin-4-yl]-(2-fluorophenyl)methanone
CID 42252423
(2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 103890430
[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62966778
(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 107028932
1H-indol-4-yl-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968875
(2-methyl-1,4-oxazepan-4-yl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 62973493
(2-hydrazinyl-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62967501

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of (2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 62972888) is (2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is CC1CN(C(=O)c2ccccc2F)CCCO1.
What is the InChIKey of (2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is WBDYBVFRJAAKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-10-9-15(7-4-8-17-10)13(16)11-5-2-3-6-12(11)14/h2-3,5-6,10H,4,7-9H2,1H3.
What are the key properties of (2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
(2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 237.27 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62972888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).