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

C19H23N3O2 — CID 125004707

IUPAC(6R)-6-(1-benzofuran-4-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-1,4-oxazepane
SMILESCn1cc(CN2CCOC[C@H](Cc3cccc4occc34)C2)cn1
InChIInChI=1S/C19H23N3O2/c1-21-11-16(10-20-21)13-22-6-8-23-14-15(12-22)9-17-3-2-4-19-18(17)5-7-24-19/h2-5,7,10-11,15H,6,8-9,12-14H2,1H3/t15-/m1/s1
InChIKeyTUJGQOGTIXCVSK-OAHLLOKOSA-N
MW325.41 g/mol
LogP2.86
Rot. Bonds4

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

(6R)-6-(1-benzofuran-4-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-1,4-oxazepane (PubChem CID 125004707) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (6R)-6-(1-benzofuran-4-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-6-(1-benzofuran-4-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-1,4-oxazepane
PubChem CID125004707
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(6R)-6-(1-benzofuran-4-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-1,4-oxazepane
SMILESCn1cc(CN2CCOC[C@H](Cc3cccc4occc34)C2)cn1
InChIInChI=1S/C19H23N3O2/c1-21-11-16(10-20-21)13-22-6-8-23-14-15(12-22)9-17-3-2-4-19-18(17)5-7-24-19/h2-5,7,10-11,15H,6,8-9,12-14H2,1H3/t15-/m1/s1
InChIKeyTUJGQOGTIXCVSK-OAHLLOKOSA-N
XLogP2.86
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(1-benzofuran-4-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-1,4-oxazepane?
The IUPAC name of (6R)-6-(1-benzofuran-4-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-1,4-oxazepane (CID 125004707) is (6R)-6-(1-benzofuran-4-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for (6R)-6-(1-benzofuran-4-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-1,4-oxazepane?
The canonical SMILES for (6R)-6-(1-benzofuran-4-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-1,4-oxazepane is Cn1cc(CN2CCOC[C@H](Cc3cccc4occc34)C2)cn1.
What is the InChIKey of (6R)-6-(1-benzofuran-4-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-1,4-oxazepane?
The InChIKey is TUJGQOGTIXCVSK-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-21-11-16(10-20-21)13-22-6-8-23-14-15(12-22)9-17-3-2-4-19-18(17)5-7-24-19/h2-5,7,10-11,15H,6,8-9,12-14H2,1H3/t15-/m1/s1.
What are the key properties of (6R)-6-(1-benzofuran-4-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-1,4-oxazepane?
(6R)-6-(1-benzofuran-4-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-1,4-oxazepane has a molecular weight of 325.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(1-benzofuran-4-ylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 125004707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).