2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one

C19H20N6O3 — CID 154570778

IUPAC2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one
SMILESCc1nnc2n1CC1(CCN(C(=O)Cn3ncc4ccccc4c3=O)C1)OC2
InChIInChI=1S/C19H20N6O3/c1-13-21-22-16-10-28-19(12-24(13)16)6-7-23(11-19)17(26)9-25-18(27)15-5-3-2-4-14(15)8-20-25/h2-5,8H,6-7,9-12H2,1H3
InChIKeyYPIGEQBDEFDKNN-UHFFFAOYSA-N
MW380.41 g/mol
LogP0.50
Rot. Bonds2

About 2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one

2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one (PubChem CID 154570778) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one
PubChem CID154570778
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one
SMILESCc1nnc2n1CC1(CCN(C(=O)Cn3ncc4ccccc4c3=O)C1)OC2
InChIInChI=1S/C19H20N6O3/c1-13-21-22-16-10-28-19(12-24(13)16)6-7-23(11-19)17(26)9-25-18(27)15-5-3-2-4-14(15)8-20-25/h2-5,8H,6-7,9-12H2,1H3
InChIKeyYPIGEQBDEFDKNN-UHFFFAOYSA-N
XLogP0.50
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one with MolForge

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Related Compounds

1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168317
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CID 95722112
2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 35706085
2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one
CID 95394967
2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one
CID 99481238
2-[2-(3-cyclopropyl-3-methylmorpholin-4-yl)-2-oxoethyl]phthalazin-1-one
CID 136567872
2-[2-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 94137715
2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one
CID 16674895
2-[2-[(1R)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]phthalazin-1-one
CID 97133592
2-(3-oxobutyl)phthalazin-1-one
CID 60724062
2-[2-[4-(6-methyl-4-oxo-2,3-dihydrochromen-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 110214944
9-(2-indazol-1-ylacetyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one?
The IUPAC name of 2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one (CID 154570778) is 2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one is Cc1nnc2n1CC1(CCN(C(=O)Cn3ncc4ccccc4c3=O)C1)OC2.
What is the InChIKey of 2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one?
The InChIKey is YPIGEQBDEFDKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-13-21-22-16-10-28-19(12-24(13)16)6-7-23(11-19)17(26)9-25-18(27)15-5-3-2-4-14(15)8-20-25/h2-5,8H,6-7,9-12H2,1H3.
What are the key properties of 2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one?
2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one has a molecular weight of 380.41 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one is sourced from PubChem (CID 154570778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).