(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone

C20H22N2O3 — CID 135091721

IUPAC(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone
SMILESCC1=CC2(CCN(C(=O)c3cc(-c4ccccc4)on3)CC2)OCC1
InChIInChI=1S/C20H22N2O3/c1-15-7-12-24-20(14-15)8-10-22(11-9-20)19(23)17-13-18(25-21-17)16-5-3-2-4-6-16/h2-6,13-14H,7-12H2,1H3
InChIKeyNGHSMWZNKWLBMX-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.68
Rot. Bonds2

About (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone

(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone (PubChem CID 135091721) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone
PubChem CID135091721
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone
SMILESCC1=CC2(CCN(C(=O)c3cc(-c4ccccc4)on3)CC2)OCC1
InChIInChI=1S/C20H22N2O3/c1-15-7-12-24-20(14-15)8-10-22(11-9-20)19(23)17-13-18(25-21-17)16-5-3-2-4-6-16/h2-6,13-14H,7-12H2,1H3
InChIKeyNGHSMWZNKWLBMX-UHFFFAOYSA-N
XLogP3.68
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-hydroxy-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxylic acid
CID 119251838
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 90510455
(1-methylindazol-3-yl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone
CID 135093117
(4-methoxy-2-pyridinyl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone
CID 163305870
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
CID 163312209
2-oxo-2-[4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 51279135
1,3-dimethyl-6-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene-9-carbonyl)pyrimidine-2,4-dione
CID 163309157
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 79410077
[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 110619740
1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxamide
CID 1093757
3-methyl-7-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene-9-carbonyl)quinazolin-4-one
CID 135104063
[2-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone
CID 164698036

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone (CID 135091721) is (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone is CC1=CC2(CCN(C(=O)c3cc(-c4ccccc4)on3)CC2)OCC1.
What is the InChIKey of (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone?
The InChIKey is NGHSMWZNKWLBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-15-7-12-24-20(14-15)8-10-22(11-9-20)19(23)17-13-18(25-21-17)16-5-3-2-4-6-16/h2-6,13-14H,7-12H2,1H3.
What are the key properties of (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone?
(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone has a molecular weight of 338.41 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 135091721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).