acetic acid;9-(cyclobutylamino)-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C24H27FN4O4 — CID 162106350

IUPACacetic acid;9-(cyclobutylamino)-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC(=O)O.Cc1ccc(-c2cc3c(cc2NC2CCC2)N2C(=NNC(=O)C2C)CO3)c(F)c1
InChIInChI=1S/C22H23FN4O2.C2H4O2/c1-12-6-7-15(17(23)8-12)16-9-20-19(10-18(16)24-14-4-3-5-14)27-13(2)22(28)26-25-21(27)11-29-20;1-2(3)4/h6-10,13-14,24H,3-5,11H2,1-2H3,(H,26,28);1H3,(H,3,4)
InChIKeyDLGYSDYUFNYVTL-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.89
Rot. Bonds3

About acetic acid;9-(cyclobutylamino)-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

acetic acid;9-(cyclobutylamino)-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 162106350) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is acetic acid;9-(cyclobutylamino)-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Nameacetic acid;9-(cyclobutylamino)-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID162106350
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Nameacetic acid;9-(cyclobutylamino)-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC(=O)O.Cc1ccc(-c2cc3c(cc2NC2CCC2)N2C(=NNC(=O)C2C)CO3)c(F)c1
InChIInChI=1S/C22H23FN4O2.C2H4O2/c1-12-6-7-15(17(23)8-12)16-9-20-19(10-18(16)24-14-4-3-5-14)27-13(2)22(28)26-25-21(27)11-29-20;1-2(3)4/h6-10,13-14,24H,3-5,11H2,1-2H3,(H,26,28);1H3,(H,3,4)
InChIKeyDLGYSDYUFNYVTL-UHFFFAOYSA-N
XLogP3.89
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetic acid;9-(cyclobutylamino)-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;9-(cyclobutylamino)-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of acetic acid;9-(cyclobutylamino)-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 162106350) is acetic acid;9-(cyclobutylamino)-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for acetic acid;9-(cyclobutylamino)-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for acetic acid;9-(cyclobutylamino)-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is CC(=O)O.Cc1ccc(-c2cc3c(cc2NC2CCC2)N2C(=NNC(=O)C2C)CO3)c(F)c1.
What is the InChIKey of acetic acid;9-(cyclobutylamino)-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is DLGYSDYUFNYVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2.C2H4O2/c1-12-6-7-15(17(23)8-12)16-9-20-19(10-18(16)24-14-4-3-5-14)27-13(2)22(28)26-25-21(27)11-29-20;1-2(3)4/h6-10,13-14,24H,3-5,11H2,1-2H3,(H,26,28);1H3,(H,3,4).
What are the key properties of acetic acid;9-(cyclobutylamino)-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
acetic acid;9-(cyclobutylamino)-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 454.50 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;9-(cyclobutylamino)-8-(2-fluoro-4-methylphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 162106350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).