[(5S)-5-methyl-1,4-oxazepan-4-yl]-[5-(1-methylpyrazol-4-yl)furan-2-yl]methanone

C15H19N3O3 — CID 164641111

IUPAC[(5S)-5-methyl-1,4-oxazepan-4-yl]-[5-(1-methylpyrazol-4-yl)furan-2-yl]methanone
SMILESC[C@H]1CCOCCN1C(=O)c1ccc(-c2cnn(C)c2)o1
InChIInChI=1S/C15H19N3O3/c1-11-5-7-20-8-6-18(11)15(19)14-4-3-13(21-14)12-9-16-17(2)10-12/h3-4,9-11H,5-8H2,1-2H3/t11-/m0/s1
InChIKeyDLYZNHFMXMAVEJ-NSHDSACASA-N
MW289.33 g/mol
LogP1.93
Rot. Bonds2

About [(5S)-5-methyl-1,4-oxazepan-4-yl]-[5-(1-methylpyrazol-4-yl)furan-2-yl]methanone

[(5S)-5-methyl-1,4-oxazepan-4-yl]-[5-(1-methylpyrazol-4-yl)furan-2-yl]methanone (PubChem CID 164641111) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is [(5S)-5-methyl-1,4-oxazepan-4-yl]-[5-(1-methylpyrazol-4-yl)furan-2-yl]methanone.

Molecular Properties

Compound Name[(5S)-5-methyl-1,4-oxazepan-4-yl]-[5-(1-methylpyrazol-4-yl)furan-2-yl]methanone
PubChem CID164641111
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name[(5S)-5-methyl-1,4-oxazepan-4-yl]-[5-(1-methylpyrazol-4-yl)furan-2-yl]methanone
SMILESC[C@H]1CCOCCN1C(=O)c1ccc(-c2cnn(C)c2)o1
InChIInChI=1S/C15H19N3O3/c1-11-5-7-20-8-6-18(11)15(19)14-4-3-13(21-14)12-9-16-17(2)10-12/h3-4,9-11H,5-8H2,1-2H3/t11-/m0/s1
InChIKeyDLYZNHFMXMAVEJ-NSHDSACASA-N
XLogP1.93
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-methyl-1,4-oxazepan-4-yl]-[5-(1-methylpyrazol-4-yl)furan-2-yl]methanone?
The IUPAC name of [(5S)-5-methyl-1,4-oxazepan-4-yl]-[5-(1-methylpyrazol-4-yl)furan-2-yl]methanone (CID 164641111) is [(5S)-5-methyl-1,4-oxazepan-4-yl]-[5-(1-methylpyrazol-4-yl)furan-2-yl]methanone.
What is the SMILES notation for [(5S)-5-methyl-1,4-oxazepan-4-yl]-[5-(1-methylpyrazol-4-yl)furan-2-yl]methanone?
The canonical SMILES for [(5S)-5-methyl-1,4-oxazepan-4-yl]-[5-(1-methylpyrazol-4-yl)furan-2-yl]methanone is C[C@H]1CCOCCN1C(=O)c1ccc(-c2cnn(C)c2)o1.
What is the InChIKey of [(5S)-5-methyl-1,4-oxazepan-4-yl]-[5-(1-methylpyrazol-4-yl)furan-2-yl]methanone?
The InChIKey is DLYZNHFMXMAVEJ-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11-5-7-20-8-6-18(11)15(19)14-4-3-13(21-14)12-9-16-17(2)10-12/h3-4,9-11H,5-8H2,1-2H3/t11-/m0/s1.
What are the key properties of [(5S)-5-methyl-1,4-oxazepan-4-yl]-[5-(1-methylpyrazol-4-yl)furan-2-yl]methanone?
[(5S)-5-methyl-1,4-oxazepan-4-yl]-[5-(1-methylpyrazol-4-yl)furan-2-yl]methanone has a molecular weight of 289.33 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-methyl-1,4-oxazepan-4-yl]-[5-(1-methylpyrazol-4-yl)furan-2-yl]methanone is sourced from PubChem (CID 164641111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).