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

C13H15ClFNO2 — CID 55152776

IUPAC(5-chloro-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(Cl)ccc2F)CCCO1
InChIInChI=1S/C13H15ClFNO2/c1-9-8-16(5-2-6-18-9)13(17)11-7-10(14)3-4-12(11)15/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyUSDQJZVUFXOTCV-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.73
Rot. Bonds1

About (5-chloro-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

(5-chloro-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 55152776) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID55152776
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name(5-chloro-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(Cl)ccc2F)CCCO1
InChIInChI=1S/C13H15ClFNO2/c1-9-8-16(5-2-6-18-9)13(17)11-7-10(14)3-4-12(11)15/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyUSDQJZVUFXOTCV-UHFFFAOYSA-N
XLogP2.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 55152776) is (5-chloro-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is CC1CN(C(=O)c2cc(Cl)ccc2F)CCCO1.
What is the InChIKey of (5-chloro-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is USDQJZVUFXOTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c1-9-8-16(5-2-6-18-9)13(17)11-7-10(14)3-4-12(11)15/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of (5-chloro-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
(5-chloro-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 271.72 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 55152776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).