(1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C15H19N5O2 — CID 86727318

IUPAC(1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)[C@@H]1C)CO2
InChIInChI=1S/C15H19N5O2/c1-8-3-13-12(4-11(8)17-10-5-16-6-10)20-9(2)15(21)19-18-14(20)7-22-13/h3-4,9-10,16-17H,5-7H2,1-2H3,(H,19,21)/t9-/m0/s1
InChIKeyYWULJUISHNTGOC-VIFPVBQESA-N
MW301.35 g/mol
LogP0.41
Rot. Bonds2

About (1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

(1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 86727318) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is (1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID86727318
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name(1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)[C@@H]1C)CO2
InChIInChI=1S/C15H19N5O2/c1-8-3-13-12(4-11(8)17-10-5-16-6-10)20-9(2)15(21)19-18-14(20)7-22-13/h3-4,9-10,16-17H,5-7H2,1-2H3,(H,19,21)/t9-/m0/s1
InChIKeyYWULJUISHNTGOC-VIFPVBQESA-N
XLogP0.41
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-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

Related Compounds

(1R)-1-methyl-9-[(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 76285722
(1r)-9-[(1,3-Dimethylazetidin-3-Yl)(Methyl)amino]-1-Methyl-8-Phenyl-3,5-Dihydro[1,2,4]triazino[3,4-C][1,4]benzoxazin-2(1h)-One
CID 76286478
(1r)-9-(Azetidin-3-Ylamino)-1,8-Dimethyl-3,5-Dihydro[1,2,4]triazino[3,4-C][1,4]benzoxazin-2(1h)-One
CID 76287526
CID 76285721
CID 76285721
CID 76285723
CID 76285723
9-[(1,3-dimethylazetidin-3-yl)amino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 76285725
9-(azetidin-3-ylamino)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 76286333
(1R)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 76286479
CID 76287389
CID 76287389
(1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 86727297
CID 86727308
CID 86727308
CID 86727428
CID 86727428

Frequently Asked Questions

What is the IUPAC name of (1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of (1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 86727318) is (1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for (1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for (1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is Cc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)[C@@H]1C)CO2.
What is the InChIKey of (1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is YWULJUISHNTGOC-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19N5O2/c1-8-3-13-12(4-11(8)17-10-5-16-6-10)20-9(2)15(21)19-18-14(20)7-22-13/h3-4,9-10,16-17H,5-7H2,1-2H3,(H,19,21)/t9-/m0/s1.
What are the key properties of (1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
(1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 301.35 g/mol, XLogP of 0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 86727318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).