(5S)-3-methyl-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C17H20N4O3 — CID 95717468

IUPAC(5S)-3-methyl-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCN1C[C@@]2(CCCN(c3noc(-c4ccccc4)n3)CC2)OC1=O
InChIInChI=1S/C17H20N4O3/c1-20-12-17(23-16(20)22)8-5-10-21(11-9-17)15-18-14(24-19-15)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3/t17-/m0/s1
InChIKeyVRFAPITWDOVCRN-KRWDZBQOSA-N
MW328.37 g/mol
LogP2.55
Rot. Bonds2

About (5S)-3-methyl-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-3-methyl-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 95717468) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (5S)-3-methyl-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-3-methyl-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID95717468
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(5S)-3-methyl-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCN1C[C@@]2(CCCN(c3noc(-c4ccccc4)n3)CC2)OC1=O
InChIInChI=1S/C17H20N4O3/c1-20-12-17(23-16(20)22)8-5-10-21(11-9-17)15-18-14(24-19-15)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3/t17-/m0/s1
InChIKeyVRFAPITWDOVCRN-KRWDZBQOSA-N
XLogP2.55
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-3-methyl-9-(2-methylsulfanylpyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95715601
(3R)-1'-(5-phenyl-1,2,4-oxadiazol-3-yl)spiro[1H-indole-3,3'-piperidine]-2-one
CID 95707316
(5S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 97112209
2-(2-methoxyethyl)-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70731379
3-phenyl-8-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 119070010
[(3R)-3-benzyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]methanol
CID 95223927
(5R)-3-methyl-9-(2-methylquinolin-4-yl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95876805
1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane
CID 139599368
3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-phenyl-1,2,4-oxadiazole
CID 133482280
(5S)-3-methyl-2-oxo-N-phenyl-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
CID 95713099
3-[4-(3-methylbutyl)piperazin-1-yl]-5-phenyl-1,2,4-oxadiazole
CID 133482061
3-methyl-7-(4-methylquinolin-2-yl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56888587

Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-3-methyl-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 95717468) is (5S)-3-methyl-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-3-methyl-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-3-methyl-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is CN1C[C@@]2(CCCN(c3noc(-c4ccccc4)n3)CC2)OC1=O.
What is the InChIKey of (5S)-3-methyl-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is VRFAPITWDOVCRN-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-20-12-17(23-16(20)22)8-5-10-21(11-9-17)15-18-14(24-19-15)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3/t17-/m0/s1.
What are the key properties of (5S)-3-methyl-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-3-methyl-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 328.37 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-9-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 95717468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).