1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone

C19H26N4O2 — CID 125013888

IUPAC1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CCOC[C@H](Cc2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C19H26N4O2/c24-19(13-22-5-1-2-6-22)23-7-8-25-14-16(12-23)9-15-3-4-18-17(10-15)11-20-21-18/h3-4,10-11,16H,1-2,5-9,12-14H2,(H,20,21)/t16-/m1/s1
InChIKeyWIJGUERXSXMANJ-MRXNPFEDSA-N
MW342.44 g/mol
LogP1.68
Rot. Bonds4

About 1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone

1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 125013888) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone
PubChem CID125013888
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1CCOC[C@H](Cc2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C19H26N4O2/c24-19(13-22-5-1-2-6-22)23-7-8-25-14-16(12-23)9-15-3-4-18-17(10-15)11-20-21-18/h3-4,10-11,16H,1-2,5-9,12-14H2,(H,20,21)/t16-/m1/s1
InChIKeyWIJGUERXSXMANJ-MRXNPFEDSA-N
XLogP1.68
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone (CID 125013888) is 1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)N1CCOC[C@H](Cc2ccc3[nH]ncc3c2)C1.
What is the InChIKey of 1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is WIJGUERXSXMANJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26N4O2/c24-19(13-22-5-1-2-6-22)23-7-8-25-14-16(12-23)9-15-3-4-18-17(10-15)11-20-21-18/h3-4,10-11,16H,1-2,5-9,12-14H2,(H,20,21)/t16-/m1/s1.
What are the key properties of 1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone?
1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 342.44 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-(1H-indazol-5-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 125013888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).