[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]-(4-fluoro-2-methylphenyl)methanone

C18H27FN2O2 — CID 124819199

IUPAC[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]-(4-fluoro-2-methylphenyl)methanone
SMILESCc1cc(F)ccc1C(=O)N1CCOC[C@@H](CCN(C)C)[C@@H]1C
InChIInChI=1S/C18H27FN2O2/c1-13-11-16(19)5-6-17(13)18(22)21-9-10-23-12-15(14(21)2)7-8-20(3)4/h5-6,11,14-15H,7-10,12H2,1-4H3/t14-,15+/m0/s1
InChIKeySVUVILNJOOYFCJ-LSDHHAIUSA-N
MW322.42 g/mol
LogP2.56
Rot. Bonds4

About [(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]-(4-fluoro-2-methylphenyl)methanone

[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]-(4-fluoro-2-methylphenyl)methanone (PubChem CID 124819199) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is [(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]-(4-fluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]-(4-fluoro-2-methylphenyl)methanone
PubChem CID124819199
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Name[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]-(4-fluoro-2-methylphenyl)methanone
SMILESCc1cc(F)ccc1C(=O)N1CCOC[C@@H](CCN(C)C)[C@@H]1C
InChIInChI=1S/C18H27FN2O2/c1-13-11-16(19)5-6-17(13)18(22)21-9-10-23-12-15(14(21)2)7-8-20(3)4/h5-6,11,14-15H,7-10,12H2,1-4H3/t14-,15+/m0/s1
InChIKeySVUVILNJOOYFCJ-LSDHHAIUSA-N
XLogP2.56
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]-(4-fluoro-2-methylphenyl)methanone?
The IUPAC name of [(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]-(4-fluoro-2-methylphenyl)methanone (CID 124819199) is [(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]-(4-fluoro-2-methylphenyl)methanone.
What is the SMILES notation for [(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]-(4-fluoro-2-methylphenyl)methanone?
The canonical SMILES for [(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]-(4-fluoro-2-methylphenyl)methanone is Cc1cc(F)ccc1C(=O)N1CCOC[C@@H](CCN(C)C)[C@@H]1C.
What is the InChIKey of [(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]-(4-fluoro-2-methylphenyl)methanone?
The InChIKey is SVUVILNJOOYFCJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-13-11-16(19)5-6-17(13)18(22)21-9-10-23-12-15(14(21)2)7-8-20(3)4/h5-6,11,14-15H,7-10,12H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of [(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]-(4-fluoro-2-methylphenyl)methanone?
[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]-(4-fluoro-2-methylphenyl)methanone has a molecular weight of 322.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]-(4-fluoro-2-methylphenyl)methanone is sourced from PubChem (CID 124819199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).