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

C22H26IN5O4 — CID 86727534

IUPACtert-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
SMILESC[C@@H]1C(=O)NN=C2COc3cc4c(I)cn(C5(C)CN(C(=O)OC(C)(C)C)C5)c4cc3N21
InChIInChI=1S/C22H26IN5O4/c1-12-19(29)25-24-18-9-31-17-6-13-14(23)8-27(15(13)7-16(17)28(12)18)22(5)10-26(11-22)20(30)32-21(2,3)4/h6-8,12H,9-11H2,1-5H3,(H,25,29)/t12-/m1/s1
InChIKeyORQWKDTWZDBWHL-GFCCVEGCSA-N
MW551.39 g/mol
LogP3.24
Rot. Bonds1

About 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

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 (PubChem CID 86727534) has the molecular formula C22H26IN5O4 and a molecular weight of 551.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID86727534
Molecular FormulaC22H26IN5O4
Molecular Weight551.39 g/mol
Exact Mass551.10
IUPAC Nametert-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
SMILESC[C@@H]1C(=O)NN=C2COc3cc4c(I)cn(C5(C)CN(C(=O)OC(C)(C)C)C5)c4cc3N21
InChIInChI=1S/C22H26IN5O4/c1-12-19(29)25-24-18-9-31-17-6-13-14(23)8-27(15(13)7-16(17)28(12)18)22(5)10-26(11-22)20(30)32-21(2,3)4/h6-8,12H,9-11H2,1-5H3,(H,25,29)/t12-/m1/s1
InChIKeyORQWKDTWZDBWHL-GFCCVEGCSA-N
XLogP3.24
TPSA88.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
(3R)-3,13-dimethyl-15-(3-methylazetidin-3-yl)-9-oxa-2,5,6,15-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),6,11,13,16-pentaen-4-one
CID 90230660
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 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
tert-butyl 3-[1-[(1R)-1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethenyl]-3-methylazetidine-1-carboxylate;tert-butyl 3-[1-[(1R)-1,8-dimethyl-2-oxo-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]ethyl]-3-methylazetidine-1-carboxylate
CID 160730895
CID 90220687
CID 90220687
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-methyl-3-[[(1S)-1-methyl-2-oxo-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]oxy]azetidine-1-carboxylate;(1S)-1-methyl-9-(1-methylcyclobutyl)oxy-8-propan-2-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
CID 157396316
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 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
(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C(=O)NN=C2COc3cc4c(I)cn(C5(C)CN(C(=O)OC(C)(C)C)C5)c4cc3N21.
What is the InChIKey of 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?
The InChIKey is ORQWKDTWZDBWHL-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H26IN5O4/c1-12-19(29)25-24-18-9-31-17-6-13-14(23)8-27(15(13)7-16(17)28(12)18)22(5)10-26(11-22)20(30)32-21(2,3)4/h6-8,12H,9-11H2,1-5H3,(H,25,29)/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 551.39 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86727534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).