CID 90220687

C19H23AsBrN4O4 — CID 90220687

IUPAC—
SMILESCC1C(=O)NN=C2COc3cc(Br)c([As]C4CN(C(=O)OC(C)(C)C)C4)cc3N21
InChIInChI=1S/C19H23AsBrN4O4/c1-10-17(26)23-22-16-9-28-15-6-13(21)12(5-14(15)25(10)16)20-11-7-24(8-11)18(27)29-19(2,3)4/h5-6,10-11H,7-9H2,1-4H3,(H,23,26)
InChIKeyCACCNNOEYUIZSH-UHFFFAOYSA-N
MW526.24 g/mol
LogP1.85
Rot. Bonds2

About CID 90220687

CID 90220687 (PubChem CID 90220687) has the molecular formula C19H23AsBrN4O4 and a molecular weight of 526.24 g/mol.

Molecular Properties

Compound NameCID 90220687
PubChem CID90220687
Molecular FormulaC19H23AsBrN4O4
Molecular Weight526.24 g/mol
Exact Mass525.01
IUPAC Name—
SMILESCC1C(=O)NN=C2COc3cc(Br)c([As]C4CN(C(=O)OC(C)(C)C)C4)cc3N21
InChIInChI=1S/C19H23AsBrN4O4/c1-10-17(26)23-22-16-9-28-15-6-13(21)12(5-14(15)25(10)16)20-11-7-24(8-11)18(27)29-19(2,3)4/h5-6,10-11H,7-9H2,1-4H3,(H,23,26)
InChIKeyCACCNNOEYUIZSH-UHFFFAOYSA-N
XLogP1.85
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.24
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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-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
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
(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
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
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
9-bromo-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 86727628
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 3-methyl-3-[(1R)-1-[(1R)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]azetidine-1-carboxylate;(1R)-1-methyl-9-[(1R)-1-(3-methylazetidin-3-yl)ethyl]-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;hydrochloride
CID 161166205
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
9-bromo-1-methyl-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 86727301
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

Frequently Asked Questions

What is the IUPAC name of CID 90220687?
The IUPAC name of CID 90220687 (CID 90220687) is not available.
What is the SMILES notation for CID 90220687?
The canonical SMILES for CID 90220687 is CC1C(=O)NN=C2COc3cc(Br)c([As]C4CN(C(=O)OC(C)(C)C)C4)cc3N21.
What is the InChIKey of CID 90220687?
The InChIKey is CACCNNOEYUIZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23AsBrN4O4/c1-10-17(26)23-22-16-9-28-15-6-13(21)12(5-14(15)25(10)16)20-11-7-24(8-11)18(27)29-19(2,3)4/h5-6,10-11H,7-9H2,1-4H3,(H,23,26).
What are the key properties of CID 90220687?
CID 90220687 has a molecular weight of 526.24 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90220687 is sourced from PubChem (CID 90220687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).