tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate

C16H19IN2O2 — CID 146262194

IUPACtert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2ccc3cc(I)cc(c32)C1
InChIInChI=1S/C16H19IN2O2/c1-16(2,3)21-15(20)19-7-6-18-5-4-11-8-13(17)9-12(10-19)14(11)18/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyDOYVEOFICFVURG-UHFFFAOYSA-N
MW398.24 g/mol
LogP4.00
Rot. Bonds

About tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate

tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate (PubChem CID 146262194) has the molecular formula C16H19IN2O2 and a molecular weight of 398.24 g/mol. Its IUPAC name is tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate
PubChem CID146262194
Molecular FormulaC16H19IN2O2
Molecular Weight398.24 g/mol
Exact Mass398.05
IUPAC Nametert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2ccc3cc(I)cc(c32)C1
InChIInChI=1S/C16H19IN2O2/c1-16(2,3)21-15(20)19-7-6-18-5-4-11-8-13(17)9-12(10-19)14(11)18/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyDOYVEOFICFVURG-UHFFFAOYSA-N
XLogP4.00
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate with MolForge

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Related Compounds

tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 7-fluoro-5-iodoindole-1-carboxylate
CID 66802356
tert-butyl 6-bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-10-carboxylate;methyl 2,2-difluoro-2-fluorosulfonylacetate;oxalyl dichloride
CID 162216786
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142617477
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167387612
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121229919
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate?
The IUPAC name of tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate (CID 146262194) is tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate.
What is the SMILES notation for tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate?
The canonical SMILES for tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate is CC(C)(C)OC(=O)N1CCn2ccc3cc(I)cc(c32)C1.
What is the InChIKey of tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate?
The InChIKey is DOYVEOFICFVURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2O2/c1-16(2,3)21-15(20)19-7-6-18-5-4-11-8-13(17)9-12(10-19)14(11)18/h4-5,8-9H,6-7,10H2,1-3H3.
What are the key properties of tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate?
tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate has a molecular weight of 398.24 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate is sourced from PubChem (CID 146262194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).