2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one

C21H27N3O3 — CID 131679025

IUPAC2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
SMILESCc1noc(C)c1CN1CCOCC2(CC(=O)N(Cc3ccccc3)C2)C1
InChIInChI=1S/C21H27N3O3/c1-16-19(17(2)27-22-16)12-23-8-9-26-15-21(13-23)10-20(25)24(14-21)11-18-6-4-3-5-7-18/h3-7H,8-15H2,1-2H3
InChIKeyKRGLOBORQNYGGA-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.54
Rot. Bonds4

About 2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one

2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one (PubChem CID 131679025) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one.

Molecular Properties

Compound Name2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
PubChem CID131679025
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
SMILESCc1noc(C)c1CN1CCOCC2(CC(=O)N(Cc3ccccc3)C2)C1
InChIInChI=1S/C21H27N3O3/c1-16-19(17(2)27-22-16)12-23-8-9-26-15-21(13-23)10-20(25)24(14-21)11-18-6-4-3-5-7-18/h3-7H,8-15H2,1-2H3
InChIKeyKRGLOBORQNYGGA-UHFFFAOYSA-N
XLogP2.54
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155867531
10-benzyl-2-(2-methylpropyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131679011
4-[[(5R)-2-benzyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97483058
(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97374214
(5S)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384929
10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131646878
(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97374212
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131657386
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72919828
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 171696146
(5S)-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384859
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131648152

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one?
The IUPAC name of 2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one (CID 131679025) is 2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one.
What is the SMILES notation for 2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one?
The canonical SMILES for 2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one is Cc1noc(C)c1CN1CCOCC2(CC(=O)N(Cc3ccccc3)C2)C1.
What is the InChIKey of 2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one?
The InChIKey is KRGLOBORQNYGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16-19(17(2)27-22-16)12-23-8-9-26-15-21(13-23)10-20(25)24(14-21)11-18-6-4-3-5-7-18/h3-7H,8-15H2,1-2H3.
What are the key properties of 2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one?
2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one has a molecular weight of 369.47 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one is sourced from PubChem (CID 131679025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).