[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone

C20H26N4O3 — CID 70769800

IUPAC[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1cccc(-n2cccn2)c1)N1CCOCC(O)(CN2CCCC2)C1
InChIInChI=1S/C20H26N4O3/c25-19(17-5-3-6-18(13-17)24-10-4-7-21-24)23-11-12-27-16-20(26,15-23)14-22-8-1-2-9-22/h3-7,10,13,26H,1-2,8-9,11-12,14-16H2
InChIKeyXVZPPVLELJFCBU-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.17
Rot. Bonds4

About [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone

[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone (PubChem CID 70769800) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone
PubChem CID70769800
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1cccc(-n2cccn2)c1)N1CCOCC(O)(CN2CCCC2)C1
InChIInChI=1S/C20H26N4O3/c25-19(17-5-3-6-18(13-17)24-10-4-7-21-24)23-11-12-27-16-20(26,15-23)14-22-8-1-2-9-22/h3-7,10,13,26H,1-2,8-9,11-12,14-16H2
InChIKeyXVZPPVLELJFCBU-UHFFFAOYSA-N
XLogP1.17
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone (CID 70769800) is [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone is O=C(c1cccc(-n2cccn2)c1)N1CCOCC(O)(CN2CCCC2)C1.
What is the InChIKey of [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone?
The InChIKey is XVZPPVLELJFCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c25-19(17-5-3-6-18(13-17)24-10-4-7-21-24)23-11-12-27-16-20(26,15-23)14-22-8-1-2-9-22/h3-7,10,13,26H,1-2,8-9,11-12,14-16H2.
What are the key properties of [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone?
[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone has a molecular weight of 370.45 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 70769800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).