tert-butyl 2-[[(1S)-8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]azetidine-1-carboxylate

C19H24FN5O4 — CID 90220870

IUPACtert-butyl 2-[[(1S)-8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]azetidine-1-carboxylate
SMILESC[C@H]1C(=O)NN=C2COc3cc(F)c(NC4CCN4C(=O)OC(C)(C)C)cc3N21
InChIInChI=1S/C19H24FN5O4/c1-10-17(26)23-22-16-9-28-14-7-11(20)12(8-13(14)25(10)16)21-15-5-6-24(15)18(27)29-19(2,3)4/h7-8,10,15,21H,5-6,9H2,1-4H3,(H,23,26)/t10-,15?/m0/s1
InChIKeyVNRZFDVNARUVOG-MYHCZTBNSA-N
MW405.43 g/mol
LogP2.24
Rot. Bonds2

About tert-butyl 2-[[(1S)-8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]azetidine-1-carboxylate

tert-butyl 2-[[(1S)-8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]azetidine-1-carboxylate (PubChem CID 90220870) has the molecular formula C19H24FN5O4 and a molecular weight of 405.43 g/mol. Its IUPAC name is tert-butyl 2-[[(1S)-8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1S)-8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]azetidine-1-carboxylate
PubChem CID90220870
Molecular FormulaC19H24FN5O4
Molecular Weight405.43 g/mol
Exact Mass405.18
IUPAC Nametert-butyl 2-[[(1S)-8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]azetidine-1-carboxylate
SMILESC[C@H]1C(=O)NN=C2COc3cc(F)c(NC4CCN4C(=O)OC(C)(C)C)cc3N21
InChIInChI=1S/C19H24FN5O4/c1-10-17(26)23-22-16-9-28-14-7-11(20)12(8-13(14)25(10)16)21-15-5-6-24(15)18(27)29-19(2,3)4/h7-8,10,15,21H,5-6,9H2,1-4H3,(H,23,26)/t10-,15?/m0/s1
InChIKeyVNRZFDVNARUVOG-MYHCZTBNSA-N
XLogP2.24
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[(1S)-8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[(8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]-3-methylazetidine-1-carboxylate
CID 90220768
3-[(8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)amino]boretane-1-carbonitrile
CID 144642488
tert-butyl (3S,4S)-4-[(1R)-8-(2-fluorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]-3-methylpiperidine-1-carboxylate
CID 86727580
tert-butyl (3S,4S)-4-[(1R)-8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]-3-methylpiperidine-1-carboxylate
CID 86727581
tert-butyl 3-[[8-(2-fluorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]-methylamino]-3-methylazetidine-1-carboxylate
CID 123417669
CID 90220687
CID 90220687
(1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
CID 86727315
(1S)-8-(2-fluorophenyl)-1-methyl-9-(methylamino)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90296934
tert-butyl 3-[(3R)-13-iodo-3-methyl-4-oxo-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-15-yl]-3-methylazetidine-1-carboxylate
CID 86727534
tert-butyl 2-benzyl-4-(1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 86727405
tert-butyl 3-[[(1R)-8-bromo-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate;tert-butyl 3-[[(1R)-8-[(E)-2-ethoxyethenyl]-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]-3-methylazetidine-1-carboxylate
CID 161014673
acetic acid;9-[azetidin-3-yl(methyl)amino]-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 3-[(1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl)-methylamino]azetidine-1-carboxylate
CID 157170317

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S)-8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(1S)-8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]azetidine-1-carboxylate (CID 90220870) is tert-butyl 2-[[(1S)-8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1S)-8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1S)-8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]azetidine-1-carboxylate is C[C@H]1C(=O)NN=C2COc3cc(F)c(NC4CCN4C(=O)OC(C)(C)C)cc3N21.
What is the InChIKey of tert-butyl 2-[[(1S)-8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]azetidine-1-carboxylate?
The InChIKey is VNRZFDVNARUVOG-MYHCZTBNSA-N. The full InChI is InChI=1S/C19H24FN5O4/c1-10-17(26)23-22-16-9-28-14-7-11(20)12(8-13(14)25(10)16)21-15-5-6-24(15)18(27)29-19(2,3)4/h7-8,10,15,21H,5-6,9H2,1-4H3,(H,23,26)/t10-,15?/m0/s1.
What are the key properties of tert-butyl 2-[[(1S)-8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]azetidine-1-carboxylate?
tert-butyl 2-[[(1S)-8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]azetidine-1-carboxylate has a molecular weight of 405.43 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1S)-8-fluoro-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 90220870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).