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

C16H21N5O2 — CID 90220833

IUPAC9-(azetidin-3-ylamino)-8-ethyl-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCCc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)C1C)CO2
InChIInChI=1S/C16H21N5O2/c1-3-10-4-14-13(5-12(10)18-11-6-17-7-11)21-9(2)16(22)20-19-15(21)8-23-14/h4-5,9,11,17-18H,3,6-8H2,1-2H3,(H,20,22)
InChIKeySDMXWGUDPPZSAX-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.66
Rot. Bonds3

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

9-(azetidin-3-ylamino)-8-ethyl-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 90220833) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 9-(azetidin-3-ylamino)-8-ethyl-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name9-(azetidin-3-ylamino)-8-ethyl-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID90220833
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name9-(azetidin-3-ylamino)-8-ethyl-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCCc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)C1C)CO2
InChIInChI=1S/C16H21N5O2/c1-3-10-4-14-13(5-12(10)18-11-6-17-7-11)21-9(2)16(22)20-19-15(21)8-23-14/h4-5,9,11,17-18H,3,6-8H2,1-2H3,(H,20,22)
InChIKeySDMXWGUDPPZSAX-UHFFFAOYSA-N
XLogP0.66
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.66
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 9-(azetidin-3-ylamino)-8-ethyl-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of 9-(azetidin-3-ylamino)-8-ethyl-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 90220833) is 9-(azetidin-3-ylamino)-8-ethyl-1-methyl-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)-8-ethyl-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for 9-(azetidin-3-ylamino)-8-ethyl-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is CCc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)C1C)CO2.
What is the InChIKey of 9-(azetidin-3-ylamino)-8-ethyl-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is SDMXWGUDPPZSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-10-4-14-13(5-12(10)18-11-6-17-7-11)21-9(2)16(22)20-19-15(21)8-23-14/h4-5,9,11,17-18H,3,6-8H2,1-2H3,(H,20,22).
What are the key properties of 9-(azetidin-3-ylamino)-8-ethyl-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
9-(azetidin-3-ylamino)-8-ethyl-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 315.38 g/mol, XLogP of 0.66, 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)-8-ethyl-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 90220833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).