[(6R)-6-(3-methylbutoxy)-1,4-oxazepan-4-yl]-phenylmethanone

C17H25NO3 — CID 75367818

IUPAC[(6R)-6-(3-methylbutoxy)-1,4-oxazepan-4-yl]-phenylmethanone
SMILESCC(C)CCO[C@H]1COCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C17H25NO3/c1-14(2)8-10-21-16-12-18(9-11-20-13-16)17(19)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3/t16-/m1/s1
InChIKeyFBJIPLDVWTZSOX-MRXNPFEDSA-N
MW291.39 g/mol
LogP2.59
Rot. Bonds5

About [(6R)-6-(3-methylbutoxy)-1,4-oxazepan-4-yl]-phenylmethanone

[(6R)-6-(3-methylbutoxy)-1,4-oxazepan-4-yl]-phenylmethanone (PubChem CID 75367818) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [(6R)-6-(3-methylbutoxy)-1,4-oxazepan-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(6R)-6-(3-methylbutoxy)-1,4-oxazepan-4-yl]-phenylmethanone
PubChem CID75367818
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[(6R)-6-(3-methylbutoxy)-1,4-oxazepan-4-yl]-phenylmethanone
SMILESCC(C)CCO[C@H]1COCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C17H25NO3/c1-14(2)8-10-21-16-12-18(9-11-20-13-16)17(19)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3/t16-/m1/s1
InChIKeyFBJIPLDVWTZSOX-MRXNPFEDSA-N
XLogP2.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(6R)-6-(3-methylbutoxy)-1,4-oxazepan-4-yl]-phenylmethanone?
The IUPAC name of [(6R)-6-(3-methylbutoxy)-1,4-oxazepan-4-yl]-phenylmethanone (CID 75367818) is [(6R)-6-(3-methylbutoxy)-1,4-oxazepan-4-yl]-phenylmethanone.
What is the SMILES notation for [(6R)-6-(3-methylbutoxy)-1,4-oxazepan-4-yl]-phenylmethanone?
The canonical SMILES for [(6R)-6-(3-methylbutoxy)-1,4-oxazepan-4-yl]-phenylmethanone is CC(C)CCO[C@H]1COCCN(C(=O)c2ccccc2)C1.
What is the InChIKey of [(6R)-6-(3-methylbutoxy)-1,4-oxazepan-4-yl]-phenylmethanone?
The InChIKey is FBJIPLDVWTZSOX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25NO3/c1-14(2)8-10-21-16-12-18(9-11-20-13-16)17(19)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3/t16-/m1/s1.
What are the key properties of [(6R)-6-(3-methylbutoxy)-1,4-oxazepan-4-yl]-phenylmethanone?
[(6R)-6-(3-methylbutoxy)-1,4-oxazepan-4-yl]-phenylmethanone has a molecular weight of 291.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-(3-methylbutoxy)-1,4-oxazepan-4-yl]-phenylmethanone is sourced from PubChem (CID 75367818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).