1'-(cyclopropylmethyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one

C12H18N4O2 — CID 165422952

IUPAC1'-(cyclopropylmethyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
SMILESO=c1[nH]nc2n1CC1(CCN(CC3CC3)C1)OC2
InChIInChI=1S/C12H18N4O2/c17-11-14-13-10-6-18-12(8-16(10)11)3-4-15(7-12)5-9-1-2-9/h9H,1-8H2,(H,14,17)
InChIKeyNLORRSCPLUHAHR-UHFFFAOYSA-N
MW250.30 g/mol
LogP-0.04
Rot. Bonds2

About 1'-(cyclopropylmethyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one

1'-(cyclopropylmethyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one (PubChem CID 165422952) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
PubChem CID165422952
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name1'-(cyclopropylmethyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one
SMILESO=c1[nH]nc2n1CC1(CCN(CC3CC3)C1)OC2
InChIInChI=1S/C12H18N4O2/c17-11-14-13-10-6-18-12(8-16(10)11)3-4-15(7-12)5-9-1-2-9/h9H,1-8H2,(H,14,17)
InChIKeyNLORRSCPLUHAHR-UHFFFAOYSA-N
XLogP-0.04
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The IUPAC name of 1'-(cyclopropylmethyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one (CID 165422952) is 1'-(cyclopropylmethyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one.
What is the SMILES notation for 1'-(cyclopropylmethyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The canonical SMILES for 1'-(cyclopropylmethyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one is O=c1[nH]nc2n1CC1(CCN(CC3CC3)C1)OC2.
What is the InChIKey of 1'-(cyclopropylmethyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
The InChIKey is NLORRSCPLUHAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c17-11-14-13-10-6-18-12(8-16(10)11)3-4-15(7-12)5-9-1-2-9/h9H,1-8H2,(H,14,17).
What are the key properties of 1'-(cyclopropylmethyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one?
1'-(cyclopropylmethyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one has a molecular weight of 250.30 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)spiro[5,8-dihydro-2H-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-one is sourced from PubChem (CID 165422952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).