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

C17H23N5O2 — CID 90220574

IUPAC9-(azetidin-3-ylamino)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC(C)c1cc2c(cc1NC1CNC1)N1C(=NNC(=O)C1C)CO2
InChIInChI=1S/C17H23N5O2/c1-9(2)12-4-15-14(5-13(12)19-11-6-18-7-11)22-10(3)17(23)21-20-16(22)8-24-15/h4-5,9-11,18-19H,6-8H2,1-3H3,(H,21,23)
InChIKeyDSRVSVZSWXAEBP-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.22
Rot. Bonds3

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

9-(azetidin-3-ylamino)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 90220574) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 9-(azetidin-3-ylamino)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name9-(azetidin-3-ylamino)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID90220574
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name9-(azetidin-3-ylamino)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC(C)c1cc2c(cc1NC1CNC1)N1C(=NNC(=O)C1C)CO2
InChIInChI=1S/C17H23N5O2/c1-9(2)12-4-15-14(5-13(12)19-11-6-18-7-11)22-10(3)17(23)21-20-16(22)8-24-15/h4-5,9-11,18-19H,6-8H2,1-3H3,(H,21,23)
InChIKeyDSRVSVZSWXAEBP-UHFFFAOYSA-N
XLogP1.22
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.22
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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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
(1r)-9-[(3s,4s)-1,3-Dimethylpiperidin-4-Yl]-8-(2-Fluorophenyl)-1-Methyl-3,5-Dihydro[1,2,4]triazino[3,4-C][1,4]benzoxazin-2(1h)-One
CID 86727584
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

Frequently Asked Questions

What is the IUPAC name of 9-(azetidin-3-ylamino)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of 9-(azetidin-3-ylamino)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 90220574) is 9-(azetidin-3-ylamino)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for 9-(azetidin-3-ylamino)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for 9-(azetidin-3-ylamino)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is CC(C)c1cc2c(cc1NC1CNC1)N1C(=NNC(=O)C1C)CO2.
What is the InChIKey of 9-(azetidin-3-ylamino)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is DSRVSVZSWXAEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-9(2)12-4-15-14(5-13(12)19-11-6-18-7-11)22-10(3)17(23)21-20-16(22)8-24-15/h4-5,9-11,18-19H,6-8H2,1-3H3,(H,21,23).
What are the key properties of 9-(azetidin-3-ylamino)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
9-(azetidin-3-ylamino)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 329.40 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(azetidin-3-ylamino)-1-methyl-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 90220574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).