1-(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-1,7-diazaspiro[3.5]nonane-7-carboxylic acid

C20H25N5O4 — CID 90219576

IUPAC1-(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-1,7-diazaspiro[3.5]nonane-7-carboxylic acid
SMILESCc1cc2c(cc1N1CCC13CCN(C(=O)O)CC3)N1C(=NNC(=O)C1C)CO2
InChIInChI=1S/C20H25N5O4/c1-12-9-16-15(25-13(2)18(26)22-21-17(25)11-29-16)10-14(12)24-8-5-20(24)3-6-23(7-4-20)19(27)28/h9-10,13H,3-8,11H2,1-2H3,(H,22,26)(H,27,28)
InChIKeySUVVWNAPHDBBIJ-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.75
Rot. Bonds1

About 1-(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-1,7-diazaspiro[3.5]nonane-7-carboxylic acid

1-(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-1,7-diazaspiro[3.5]nonane-7-carboxylic acid (PubChem CID 90219576) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-1,7-diazaspiro[3.5]nonane-7-carboxylic acid.

Molecular Properties

Compound Name1-(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-1,7-diazaspiro[3.5]nonane-7-carboxylic acid
PubChem CID90219576
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name1-(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-1,7-diazaspiro[3.5]nonane-7-carboxylic acid
SMILESCc1cc2c(cc1N1CCC13CCN(C(=O)O)CC3)N1C(=NNC(=O)C1C)CO2
InChIInChI=1S/C20H25N5O4/c1-12-9-16-15(25-13(2)18(26)22-21-17(25)11-29-16)10-14(12)24-8-5-20(24)3-6-23(7-4-20)19(27)28/h9-10,13H,3-8,11H2,1-2H3,(H,22,26)(H,27,28)
InChIKeySUVVWNAPHDBBIJ-UHFFFAOYSA-N
XLogP1.75
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-1,7-diazaspiro[3.5]nonane-7-carboxylic acid?
The IUPAC name of 1-(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-1,7-diazaspiro[3.5]nonane-7-carboxylic acid (CID 90219576) is 1-(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-1,7-diazaspiro[3.5]nonane-7-carboxylic acid.
What is the SMILES notation for 1-(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-1,7-diazaspiro[3.5]nonane-7-carboxylic acid?
The canonical SMILES for 1-(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-1,7-diazaspiro[3.5]nonane-7-carboxylic acid is Cc1cc2c(cc1N1CCC13CCN(C(=O)O)CC3)N1C(=NNC(=O)C1C)CO2.
What is the InChIKey of 1-(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-1,7-diazaspiro[3.5]nonane-7-carboxylic acid?
The InChIKey is SUVVWNAPHDBBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-12-9-16-15(25-13(2)18(26)22-21-17(25)11-29-16)10-14(12)24-8-5-20(24)3-6-23(7-4-20)19(27)28/h9-10,13H,3-8,11H2,1-2H3,(H,22,26)(H,27,28).
What are the key properties of 1-(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-1,7-diazaspiro[3.5]nonane-7-carboxylic acid?
1-(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-1,7-diazaspiro[3.5]nonane-7-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-1,7-diazaspiro[3.5]nonane-7-carboxylic acid is sourced from PubChem (CID 90219576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).