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

C28H32N4O4 — CID 86727405

IUPACtert-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
SMILESCC1C(=O)NN=C2COc3ccc(C4=CCN(C(=O)OC(C)(C)C)C(Cc5ccccc5)C4)cc3N21
InChIInChI=1S/C28H32N4O4/c1-18-26(33)30-29-25-17-35-24-11-10-20(16-23(24)32(18)25)21-12-13-31(27(34)36-28(2,3)4)22(15-21)14-19-8-6-5-7-9-19/h5-12,16,18,22H,13-15,17H2,1-4H3,(H,30,33)
InChIKeyQDUCFGMAVQSTPD-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.35
Rot. Bonds3

About 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

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 (PubChem CID 86727405) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID86727405
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Nametert-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
SMILESCC1C(=O)NN=C2COc3ccc(C4=CCN(C(=O)OC(C)(C)C)C(Cc5ccccc5)C4)cc3N21
InChIInChI=1S/C28H32N4O4/c1-18-26(33)30-29-25-17-35-24-11-10-20(16-23(24)32(18)25)21-12-13-31(27(34)36-28(2,3)4)22(15-21)14-19-8-6-5-7-9-19/h5-12,16,18,22H,13-15,17H2,1-4H3,(H,30,33)
InChIKeyQDUCFGMAVQSTPD-UHFFFAOYSA-N
XLogP4.35
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;(1R)-9-[(2S,4R)-2-benzylpiperidin-4-yl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;tert-butyl (2S,4R)-2-benzyl-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 158854492
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
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
acetic acid;(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 159069438
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
9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;propan-2-one
CID 144642520
tert-butyl (2S)-2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129410140
9-amino-8-bromo-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 158071803
9-(cyclobutylmethyl)-8-fluoro-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 158634215
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(=O)NN=C2COc3ccc(C4=CCN(C(=O)OC(C)(C)C)C(Cc5ccccc5)C4)cc3N21.
What is the InChIKey of 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?
The InChIKey is QDUCFGMAVQSTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-18-26(33)30-29-25-17-35-24-11-10-20(16-23(24)32(18)25)21-12-13-31(27(34)36-28(2,3)4)22(15-21)14-19-8-6-5-7-9-19/h5-12,16,18,22H,13-15,17H2,1-4H3,(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 488.59 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86727405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).