2-[4-(2-chlorophenyl)phenyl]-1,4-oxazepan-3-one;methanamine

C18H21ClN2O2 — CID 178178213

IUPAC2-[4-(2-chlorophenyl)phenyl]-1,4-oxazepan-3-one;methanamine
SMILESCN.O=C1NCCCOC1c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClNO2.CH5N/c18-15-5-2-1-4-14(15)12-6-8-13(9-7-12)16-17(20)19-10-3-11-21-16;1-2/h1-2,4-9,16H,3,10-11H2,(H,19,20);2H2,1H3
InChIKeyQTFWTRGAKZVSDW-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.16
Rot. Bonds2

About 2-[4-(2-chlorophenyl)phenyl]-1,4-oxazepan-3-one;methanamine

2-[4-(2-chlorophenyl)phenyl]-1,4-oxazepan-3-one;methanamine (PubChem CID 178178213) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)phenyl]-1,4-oxazepan-3-one;methanamine.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)phenyl]-1,4-oxazepan-3-one;methanamine
PubChem CID178178213
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name2-[4-(2-chlorophenyl)phenyl]-1,4-oxazepan-3-one;methanamine
SMILESCN.O=C1NCCCOC1c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClNO2.CH5N/c18-15-5-2-1-4-14(15)12-6-8-13(9-7-12)16-17(20)19-10-3-11-21-16;1-2/h1-2,4-9,16H,3,10-11H2,(H,19,20);2H2,1H3
InChIKeyQTFWTRGAKZVSDW-UHFFFAOYSA-N
XLogP3.16
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)phenyl]-1,4-oxazepan-3-one;methanamine?
The IUPAC name of 2-[4-(2-chlorophenyl)phenyl]-1,4-oxazepan-3-one;methanamine (CID 178178213) is 2-[4-(2-chlorophenyl)phenyl]-1,4-oxazepan-3-one;methanamine.
What is the SMILES notation for 2-[4-(2-chlorophenyl)phenyl]-1,4-oxazepan-3-one;methanamine?
The canonical SMILES for 2-[4-(2-chlorophenyl)phenyl]-1,4-oxazepan-3-one;methanamine is CN.O=C1NCCCOC1c1ccc(-c2ccccc2Cl)cc1.
What is the InChIKey of 2-[4-(2-chlorophenyl)phenyl]-1,4-oxazepan-3-one;methanamine?
The InChIKey is QTFWTRGAKZVSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2.CH5N/c18-15-5-2-1-4-14(15)12-6-8-13(9-7-12)16-17(20)19-10-3-11-21-16;1-2/h1-2,4-9,16H,3,10-11H2,(H,19,20);2H2,1H3.
What are the key properties of 2-[4-(2-chlorophenyl)phenyl]-1,4-oxazepan-3-one;methanamine?
2-[4-(2-chlorophenyl)phenyl]-1,4-oxazepan-3-one;methanamine has a molecular weight of 332.83 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)phenyl]-1,4-oxazepan-3-one;methanamine is sourced from PubChem (CID 178178213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).