4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one

C12H13ClFNO2 — CID 72910390

IUPAC4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one
SMILESO=C1CCOCCN1Cc1cc(F)ccc1Cl
InChIInChI=1S/C12H13ClFNO2/c13-11-2-1-10(14)7-9(11)8-15-4-6-17-5-3-12(15)16/h1-2,7H,3-6,8H2
InChIKeyFMHMJOBUTHPKKF-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.23
Rot. Bonds2

About 4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one

4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one (PubChem CID 72910390) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is 4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one
PubChem CID72910390
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one
SMILESO=C1CCOCCN1Cc1cc(F)ccc1Cl
InChIInChI=1S/C12H13ClFNO2/c13-11-2-1-10(14)7-9(11)8-15-4-6-17-5-3-12(15)16/h1-2,7H,3-6,8H2
InChIKeyFMHMJOBUTHPKKF-UHFFFAOYSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-Dichlorobenzyl)-1,4-oxazepan-5-one
CID 72847717
4-(4-Chloro-3-fluorobenzyl)-1,4-oxazepan-5-one
CID 72853146
4-[3-Fluoro-4-(trifluoromethyl)benzyl]-1,4-oxazepan-5-one
CID 72903820
[4-(2-Chloro-6-fluorobenzyl)-1,4-oxazepan-6-yl]methanol
CID 70749398
4-(2-Chloro-6-fluorobenzyl)-1,4-oxazepan-5-one
CID 72861498
N-(2-chlorobenzyl)-N-(2-methoxyethyl)-3-(2-oxoazepan-1-yl)propanamide
CID 131924595
2-(2-Chlorophenyl)-1-(1,4-oxazepan-4-yl)ethan-1-one
CID 134160663
2-[(2-Chloro-6-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 13192571
2-[(2-Chloro-4-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 13192573
2-[(2-Chloro-5-fluorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CID 20487063
N-[(2-chloro-6-fluorophenyl)methyl]-N-ethylacetamide
CID 117758281
1-[(2-Chloro-4-fluorophenyl)methyl]-3-ethoxy-3-methylpyrrolidin-2-one
CID 174615665

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one (CID 72910390) is 4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one is O=C1CCOCCN1Cc1cc(F)ccc1Cl.
What is the InChIKey of 4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one?
The InChIKey is FMHMJOBUTHPKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c13-11-2-1-10(14)7-9(11)8-15-4-6-17-5-3-12(15)16/h1-2,7H,3-6,8H2.
What are the key properties of 4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one?
4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one has a molecular weight of 257.69 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 72910390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).