(6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane

C16H21N3O2 — CID 75367720

IUPAC(6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane
SMILESCn1cc(CN2CCOC[C@H](Oc3ccccc3)C2)cn1
InChIInChI=1S/C16H21N3O2/c1-18-10-14(9-17-18)11-19-7-8-20-13-16(12-19)21-15-5-3-2-4-6-15/h2-6,9-10,16H,7-8,11-13H2,1H3/t16-/m1/s1
InChIKeyWLJGBFXIDXXCCJ-MRXNPFEDSA-N
MW287.36 g/mol
LogP1.70
Rot. Bonds4

About (6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane

(6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane (PubChem CID 75367720) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane
PubChem CID75367720
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane
SMILESCn1cc(CN2CCOC[C@H](Oc3ccccc3)C2)cn1
InChIInChI=1S/C16H21N3O2/c1-18-10-14(9-17-18)11-19-7-8-20-13-16(12-19)21-15-5-3-2-4-6-15/h2-6,9-10,16H,7-8,11-13H2,1H3/t16-/m1/s1
InChIKeyWLJGBFXIDXXCCJ-MRXNPFEDSA-N
XLogP1.70
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane?
The IUPAC name of (6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane (CID 75367720) is (6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane.
What is the SMILES notation for (6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane?
The canonical SMILES for (6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane is Cn1cc(CN2CCOC[C@H](Oc3ccccc3)C2)cn1.
What is the InChIKey of (6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane?
The InChIKey is WLJGBFXIDXXCCJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-18-10-14(9-17-18)11-19-7-8-20-13-16(12-19)21-15-5-3-2-4-6-15/h2-6,9-10,16H,7-8,11-13H2,1H3/t16-/m1/s1.
What are the key properties of (6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane?
(6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane has a molecular weight of 287.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane is sourced from PubChem (CID 75367720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).