tert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate

C13H17FIN3O2 — CID 177288565

IUPACtert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](F)c1[nH]nc(I)c12
InChIInChI=1S/C13H17FIN3O2/c1-13(2,3)20-12(19)18-6-4-5-7(18)9(14)10-8(6)11(15)17-16-10/h6-7,9H,4-5H2,1-3H3,(H,16,17)/t6-,7+,9+/m1/s1
InChIKeyAEWWHXQDCKFLQY-FJXKBIBVSA-N
MW393.20 g/mol
LogP3.48
Rot. Bonds

About tert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate

tert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate (PubChem CID 177288565) has the molecular formula C13H17FIN3O2 and a molecular weight of 393.20 g/mol. Its IUPAC name is tert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate
PubChem CID177288565
Molecular FormulaC13H17FIN3O2
Molecular Weight393.20 g/mol
Exact Mass393.03
IUPAC Nametert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](F)c1[nH]nc(I)c12
InChIInChI=1S/C13H17FIN3O2/c1-13(2,3)20-12(19)18-6-4-5-7(18)9(14)10-8(6)11(15)17-16-10/h6-7,9H,4-5H2,1-3H3,(H,16,17)/t6-,7+,9+/m1/s1
InChIKeyAEWWHXQDCKFLQY-FJXKBIBVSA-N
XLogP3.48
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate with MolForge

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Related Compounds

CID 10427869
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CID 119106461
CID 119106461
CID 71305925
CID 71305925
CID 58386542
CID 58386542
CID 86604100
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CID 89059550
CID 89059550
CID 121435416
CID 121435416
CID 121435481
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CID 129096108
CID 129096108

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate?
The IUPAC name of tert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate (CID 177288565) is tert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate.
What is the SMILES notation for tert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate?
The canonical SMILES for tert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](F)c1[nH]nc(I)c12.
What is the InChIKey of tert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate?
The InChIKey is AEWWHXQDCKFLQY-FJXKBIBVSA-N. The full InChI is InChI=1S/C13H17FIN3O2/c1-13(2,3)20-12(19)18-6-4-5-7(18)9(14)10-8(6)11(15)17-16-10/h6-7,9H,4-5H2,1-3H3,(H,16,17)/t6-,7+,9+/m1/s1.
What are the key properties of tert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate?
tert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate has a molecular weight of 393.20 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate is sourced from PubChem (CID 177288565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).