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

C28H33FN4O4 — CID 86727580

IUPACtert-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
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1cc2c(cc1-c1ccccc1F)OCC1=NNC(=O)[C@@H](C)N12
InChIInChI=1S/C28H33FN4O4/c1-16-14-32(27(35)37-28(3,4)5)11-10-18(16)20-12-23-24(13-21(20)19-8-6-7-9-22(19)29)36-15-25-30-31-26(34)17(2)33(23)25/h6-9,12-13,16-18H,10-11,14-15H2,1-5H3,(H,31,34)/t16-,17-,18+/m1/s1
InChIKeyDLQWJNNVMRFBHY-KURKYZTESA-N
MW508.59 g/mol
LogP4.88
Rot. Bonds2

About 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

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 (PubChem CID 86727580) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID86727580
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Nametert-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
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1cc2c(cc1-c1ccccc1F)OCC1=NNC(=O)[C@@H](C)N12
InChIInChI=1S/C28H33FN4O4/c1-16-14-32(27(35)37-28(3,4)5)11-10-18(16)20-12-23-24(13-21(20)19-8-6-7-9-22(19)29)36-15-25-30-31-26(34)17(2)33(23)25/h6-9,12-13,16-18H,10-11,14-15H2,1-5H3,(H,31,34)/t16-,17-,18+/m1/s1
InChIKeyDLQWJNNVMRFBHY-KURKYZTESA-N
XLogP4.88
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90220778
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
8-(2-fluorophenyl)-9-[1-(2-hydroxyethyl)-3-methylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 123642910
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
8-(2-fluorophenyl)-1-methyl-9-(1-methylpyrrolidin-3-yl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 123483221
8-(2-fluorophenyl)-1-methyl-9-piperidin-3-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 123429418
(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
(1R)-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 90295954
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
8-(2-fluorophenyl)-1-methyl-9-[methyl-[3-methyl-1-(2,2,2-trifluoroacetyl)azetidin-3-yl]amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 123585977
9-(2,5-dimethylpiperazin-1-yl)-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 123939987
(1R)-9-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl 4-[(1R)-1-methyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]piperidine-1-carboxylate
CID 160994534

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1cc2c(cc1-c1ccccc1F)OCC1=NNC(=O)[C@@H](C)N12.
What is the InChIKey of 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?
The InChIKey is DLQWJNNVMRFBHY-KURKYZTESA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-16-14-32(27(35)37-28(3,4)5)11-10-18(16)20-12-23-24(13-21(20)19-8-6-7-9-22(19)29)36-15-25-30-31-26(34)17(2)33(23)25/h6-9,12-13,16-18H,10-11,14-15H2,1-5H3,(H,31,34)/t16-,17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 508.59 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86727580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).