(1R)-8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C25H28FN5O3 — CID 90295938

IUPAC(1R)-8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c(N(C)C4(C)CN(C5COC5)C4)cc3N21
InChIInChI=1S/C25H28FN5O3/c1-15-24(32)28-27-23-12-34-22-8-18(17-6-4-5-7-19(17)26)20(9-21(22)31(15)23)29(3)25(2)13-30(14-25)16-10-33-11-16/h4-9,15-16H,10-14H2,1-3H3,(H,28,32)/t15-/m1/s1
InChIKeySSJWUJXRKGBLDJ-OAHLLOKOSA-N
MW465.53 g/mol
LogP2.43
Rot. Bonds4

About (1R)-8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

(1R)-8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 90295938) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is (1R)-8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1R)-8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID90295938
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name(1R)-8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c(N(C)C4(C)CN(C5COC5)C4)cc3N21
InChIInChI=1S/C25H28FN5O3/c1-15-24(32)28-27-23-12-34-22-8-18(17-6-4-5-7-19(17)26)20(9-21(22)31(15)23)29(3)25(2)13-30(14-25)16-10-33-11-16/h4-9,15-16H,10-14H2,1-3H3,(H,28,32)/t15-/m1/s1
InChIKeySSJWUJXRKGBLDJ-OAHLLOKOSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of (1R)-8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 90295938) is (1R)-8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-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-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for (1R)-8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c(N(C)C4(C)CN(C5COC5)C4)cc3N21.
What is the InChIKey of (1R)-8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is SSJWUJXRKGBLDJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-15-24(32)28-27-23-12-34-22-8-18(17-6-4-5-7-19(17)26)20(9-21(22)31(15)23)29(3)25(2)13-30(14-25)16-10-33-11-16/h4-9,15-16H,10-14H2,1-3H3,(H,28,32)/t15-/m1/s1.
What are the key properties of (1R)-8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
(1R)-8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 465.53 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(oxetan-3-yl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 90295938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).