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

C21H21ClN4O2 — CID 159195562

IUPAC(1R)-8-(2-chlorophenyl)-9-(cyclobutylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4Cl)c(NC4CCC4)cc3N21
InChIInChI=1S/C21H21ClN4O2/c1-12-21(27)25-24-20-11-28-19-9-15(14-7-2-3-8-16(14)22)17(10-18(19)26(12)20)23-13-5-4-6-13/h2-3,7-10,12-13,23H,4-6,11H2,1H3,(H,25,27)/t12-/m1/s1
InChIKeyKOPQSVPSCQFQBV-GFCCVEGCSA-N
MW396.88 g/mol
LogP4.00
Rot. Bonds3

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

(1R)-8-(2-chlorophenyl)-9-(cyclobutylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 159195562) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is (1R)-8-(2-chlorophenyl)-9-(cyclobutylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1R)-8-(2-chlorophenyl)-9-(cyclobutylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID159195562
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name(1R)-8-(2-chlorophenyl)-9-(cyclobutylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4Cl)c(NC4CCC4)cc3N21
InChIInChI=1S/C21H21ClN4O2/c1-12-21(27)25-24-20-11-28-19-9-15(14-7-2-3-8-16(14)22)17(10-18(19)26(12)20)23-13-5-4-6-13/h2-3,7-10,12-13,23H,4-6,11H2,1H3,(H,25,27)/t12-/m1/s1
InChIKeyKOPQSVPSCQFQBV-GFCCVEGCSA-N
XLogP4.00
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (1R)-8-(2-chlorophenyl)-9-(cyclobutylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of (1R)-8-(2-chlorophenyl)-9-(cyclobutylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 159195562) is (1R)-8-(2-chlorophenyl)-9-(cyclobutylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for (1R)-8-(2-chlorophenyl)-9-(cyclobutylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for (1R)-8-(2-chlorophenyl)-9-(cyclobutylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4Cl)c(NC4CCC4)cc3N21.
What is the InChIKey of (1R)-8-(2-chlorophenyl)-9-(cyclobutylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is KOPQSVPSCQFQBV-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-12-21(27)25-24-20-11-28-19-9-15(14-7-2-3-8-16(14)22)17(10-18(19)26(12)20)23-13-5-4-6-13/h2-3,7-10,12-13,23H,4-6,11H2,1H3,(H,25,27)/t12-/m1/s1.
What are the key properties of (1R)-8-(2-chlorophenyl)-9-(cyclobutylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
(1R)-8-(2-chlorophenyl)-9-(cyclobutylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 396.88 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-8-(2-chlorophenyl)-9-(cyclobutylamino)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 159195562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).