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

C24H28N4O4 — CID 160883322

IUPACacetic acid;(1R)-9-(cyclobutylamino)-1-methyl-8-(2-methylphenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC(=O)O.Cc1ccccc1-c1cc2c(cc1NC1CCC1)N1C(=NNC(=O)[C@H]1C)CO2
InChIInChI=1S/C22H24N4O2.C2H4O2/c1-13-6-3-4-9-16(13)17-10-20-19(11-18(17)23-15-7-5-8-15)26-14(2)22(27)25-24-21(26)12-28-20;1-2(3)4/h3-4,6,9-11,14-15,23H,5,7-8,12H2,1-2H3,(H,25,27);1H3,(H,3,4)/t14-;/m1./s1
InChIKeyAOKPOZOPZINUTQ-PFEQFJNWSA-N
MW436.51 g/mol
LogP3.75
Rot. Bonds3

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

acetic acid;(1R)-9-(cyclobutylamino)-1-methyl-8-(2-methylphenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 160883322) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is acetic acid;(1R)-9-(cyclobutylamino)-1-methyl-8-(2-methylphenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Nameacetic acid;(1R)-9-(cyclobutylamino)-1-methyl-8-(2-methylphenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID160883322
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nameacetic acid;(1R)-9-(cyclobutylamino)-1-methyl-8-(2-methylphenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC(=O)O.Cc1ccccc1-c1cc2c(cc1NC1CCC1)N1C(=NNC(=O)[C@H]1C)CO2
InChIInChI=1S/C22H24N4O2.C2H4O2/c1-13-6-3-4-9-16(13)17-10-20-19(11-18(17)23-15-7-5-8-15)26-14(2)22(27)25-24-21(26)12-28-20;1-2(3)4/h3-4,6,9-11,14-15,23H,5,7-8,12H2,1-2H3,(H,25,27);1H3,(H,3,4)/t14-;/m1./s1
InChIKeyAOKPOZOPZINUTQ-PFEQFJNWSA-N
XLogP3.75
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.75
H-Bond Donors ≤ 53
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 acetic acid;(1R)-9-(cyclobutylamino)-1-methyl-8-(2-methylphenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of acetic acid;(1R)-9-(cyclobutylamino)-1-methyl-8-(2-methylphenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 160883322) is acetic acid;(1R)-9-(cyclobutylamino)-1-methyl-8-(2-methylphenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for acetic acid;(1R)-9-(cyclobutylamino)-1-methyl-8-(2-methylphenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for acetic acid;(1R)-9-(cyclobutylamino)-1-methyl-8-(2-methylphenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is CC(=O)O.Cc1ccccc1-c1cc2c(cc1NC1CCC1)N1C(=NNC(=O)[C@H]1C)CO2.
What is the InChIKey of acetic acid;(1R)-9-(cyclobutylamino)-1-methyl-8-(2-methylphenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is AOKPOZOPZINUTQ-PFEQFJNWSA-N. The full InChI is InChI=1S/C22H24N4O2.C2H4O2/c1-13-6-3-4-9-16(13)17-10-20-19(11-18(17)23-15-7-5-8-15)26-14(2)22(27)25-24-21(26)12-28-20;1-2(3)4/h3-4,6,9-11,14-15,23H,5,7-8,12H2,1-2H3,(H,25,27);1H3,(H,3,4)/t14-;/m1./s1.
What are the key properties of acetic acid;(1R)-9-(cyclobutylamino)-1-methyl-8-(2-methylphenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
acetic acid;(1R)-9-(cyclobutylamino)-1-methyl-8-(2-methylphenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 436.51 g/mol, XLogP of 3.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1R)-9-(cyclobutylamino)-1-methyl-8-(2-methylphenyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 160883322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).