tert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate

C15H18ClIN4O2 — CID 86667170

IUPACtert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc3c(I)cnn3c(Cl)c2CC1
InChIInChI=1S/C15H18ClIN4O2/c1-15(2,3)23-14(22)20-6-4-9-11(5-7-20)19-13-10(17)8-18-21(13)12(9)16/h8H,4-7H2,1-3H3
InChIKeyVGVQFIJWZUTCJN-UHFFFAOYSA-N
MW448.69 g/mol
LogP3.32
Rot. Bonds

About tert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate

tert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate (PubChem CID 86667170) has the molecular formula C15H18ClIN4O2 and a molecular weight of 448.69 g/mol. Its IUPAC name is tert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate
PubChem CID86667170
Molecular FormulaC15H18ClIN4O2
Molecular Weight448.69 g/mol
Exact Mass448.02
IUPAC Nametert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc3c(I)cnn3c(Cl)c2CC1
InChIInChI=1S/C15H18ClIN4O2/c1-15(2,3)23-14(22)20-6-4-9-11(5-7-20)19-13-10(17)8-18-21(13)12(9)16/h8H,4-7H2,1-3H3
InChIKeyVGVQFIJWZUTCJN-UHFFFAOYSA-N
XLogP3.32
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.69
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate with MolForge

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Related Compounds

1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid
CID 67979315
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 130120542
tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate
CID 46096757
tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 167536503
tert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate
CID 67979323
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 71742291
tert-butyl 2-chloro-4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 172595039
tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
CID 84712457
tert-butyl 4-(6-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl)piperazine-1-carboxylate
CID 158782306
tert-butyl 4-(6-chloro-3-iodo-2-methylimidazo[1,2-b]pyridazin-8-yl)piperazine-1-carboxylate
CID 135217176

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate?
The IUPAC name of tert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate (CID 86667170) is tert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate.
What is the SMILES notation for tert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate?
The canonical SMILES for tert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate is CC(C)(C)OC(=O)N1CCc2nc3c(I)cnn3c(Cl)c2CC1.
What is the InChIKey of tert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate?
The InChIKey is VGVQFIJWZUTCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClIN4O2/c1-15(2,3)23-14(22)20-6-4-9-11(5-7-20)19-13-10(17)8-18-21(13)12(9)16/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate?
tert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate has a molecular weight of 448.69 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate is sourced from PubChem (CID 86667170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).