1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one

C23H33N3O2 — CID 155994951

IUPAC1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one
SMILESO=C(CCCn1cccn1)N1CCCCCCCc2ccccc2OCCC1
InChIInChI=1S/C23H33N3O2/c27-23(14-8-18-26-19-9-15-24-26)25-16-7-3-1-2-4-11-21-12-5-6-13-22(21)28-20-10-17-25/h5-6,9,12-13,15,19H,1-4,7-8,10-11,14,16-18,20H2
InChIKeyXCVGPJBIYJDHTL-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.47
Rot. Bonds4

About 1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one

1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one (PubChem CID 155994951) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one
PubChem CID155994951
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one
SMILESO=C(CCCn1cccn1)N1CCCCCCCc2ccccc2OCCC1
InChIInChI=1S/C23H33N3O2/c27-23(14-8-18-26-19-9-15-24-26)25-16-7-3-1-2-4-11-21-12-5-6-13-22(21)28-20-10-17-25/h5-6,9,12-13,15,19H,1-4,7-8,10-11,14,16-18,20H2
InChIKeyXCVGPJBIYJDHTL-UHFFFAOYSA-N
XLogP4.47
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-pyrazol-1-yl-1-[5-(pyridin-2-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]butan-1-one
CID 133073603
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)propan-1-one
CID 155994956
(3R)-3-methyl-1'-(4-pyrazol-1-ylbutanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110064870
1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one
CID 176931568
2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone
CID 155994973
1-(2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-5-yl)-3-(oxolan-2-yl)propan-1-one
CID 155994981
N-benzyl-1-(4-pyrazol-1-ylbutanoyl)piperidine-4-carboxamide
CID 135104743
N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 126435475
1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 95758850
4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid
CID 138808050
1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 133067997
4-pyrazol-1-yl-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
CID 135113601

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one (CID 155994951) is 1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one is O=C(CCCn1cccn1)N1CCCCCCCc2ccccc2OCCC1.
What is the InChIKey of 1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one?
The InChIKey is XCVGPJBIYJDHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c27-23(14-8-18-26-19-9-15-24-26)25-16-7-3-1-2-4-11-21-12-5-6-13-22(21)28-20-10-17-25/h5-6,9,12-13,15,19H,1-4,7-8,10-11,14,16-18,20H2.
What are the key properties of 1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one?
1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one has a molecular weight of 383.54 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)-4-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 155994951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).