2-ethyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one

C18H20N8O3 — CID 165426875

IUPAC2-ethyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
SMILESCCn1nc2n(c1=O)CC1(CCN(C(=O)c3ccc(-n4cnnn4)cc3)C1)OC2
InChIInChI=1S/C18H20N8O3/c1-2-25-17(28)24-11-18(29-9-15(24)20-25)7-8-23(10-18)16(27)13-3-5-14(6-4-13)26-12-19-21-22-26/h3-6,12H,2,7-11H2,1H3
InChIKeyBNBGHYHWQJAJNZ-UHFFFAOYSA-N
MW396.41 g/mol
LogP-0.14
Rot. Bonds3

About 2-ethyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one

2-ethyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one (PubChem CID 165426875) has the molecular formula C18H20N8O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-ethyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one.

Molecular Properties

Compound Name2-ethyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
PubChem CID165426875
Molecular FormulaC18H20N8O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name2-ethyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
SMILESCCn1nc2n(c1=O)CC1(CCN(C(=O)c3ccc(-n4cnnn4)cc3)C1)OC2
InChIInChI=1S/C18H20N8O3/c1-2-25-17(28)24-11-18(29-9-15(24)20-25)7-8-23(10-18)16(27)13-3-5-14(6-4-13)26-12-19-21-22-26/h3-6,12H,2,7-11H2,1H3
InChIKeyBNBGHYHWQJAJNZ-UHFFFAOYSA-N
XLogP-0.14
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-ethyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one with MolForge

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Related Compounds

formic acid;2-(2-methoxyethyl)-1'-(4-propylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
CID 171322186
2-methyl-1'-(3-pyrazol-1-ylbenzoyl)spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
CID 165425555
(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-[4-(tetrazol-1-yl)phenyl]methanone
CID 138808160
azocan-1-yl-[4-(tetrazol-1-yl)phenyl]methanone
CID 47006518
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 28934963
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 164696932
2-methyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,6-dihydro-3H-cyclopenta[d]pyrimidine-7,4'-piperidine]-4-one
CID 155494990
(4-methylsulfonylpiperazin-1-yl)-[4-(tetrazol-1-yl)phenyl]methanone
CID 28935289
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 120809441
4-[4-(tetrazol-1-yl)benzoyl]piperazin-2-one
CID 47111544
1'-(cyclopropanecarbonyl)-2-(2-methylpropyl)spiro[6,9-dihydro-[1,4]oxazino[3,4-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
CID 131672685
1'-(6-morpholin-4-ylpyridine-3-carbonyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
CID 165417745

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The IUPAC name of 2-ethyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one (CID 165426875) is 2-ethyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one.
What is the SMILES notation for 2-ethyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The canonical SMILES for 2-ethyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one is CCn1nc2n(c1=O)CC1(CCN(C(=O)c3ccc(-n4cnnn4)cc3)C1)OC2.
What is the InChIKey of 2-ethyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The InChIKey is BNBGHYHWQJAJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O3/c1-2-25-17(28)24-11-18(29-9-15(24)20-25)7-8-23(10-18)16(27)13-3-5-14(6-4-13)26-12-19-21-22-26/h3-6,12H,2,7-11H2,1H3.
What are the key properties of 2-ethyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
2-ethyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one has a molecular weight of 396.41 g/mol, XLogP of -0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1'-[4-(tetrazol-1-yl)benzoyl]spiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one is sourced from PubChem (CID 165426875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).