methyl (9S)-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate

C11H12FN3O2 — CID 121352499

IUPACmethyl (9S)-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate
SMILESCOC(=O)c1nc2c(cc1F)N1CC[C@@H](C1)N2
InChIInChI=1S/C11H12FN3O2/c1-17-11(16)9-7(12)4-8-10(14-9)13-6-2-3-15(8)5-6/h4,6H,2-3,5H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyRBTUNNMIFDPEMT-LURJTMIESA-N
MW237.23 g/mol
LogP1.01
Rot. Bonds1

About methyl (9S)-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate

methyl (9S)-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate (PubChem CID 121352499) has the molecular formula C11H12FN3O2 and a molecular weight of 237.23 g/mol. Its IUPAC name is methyl (9S)-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (9S)-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate
PubChem CID121352499
Molecular FormulaC11H12FN3O2
Molecular Weight237.23 g/mol
Exact Mass237.09
IUPAC Namemethyl (9S)-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate
SMILESCOC(=O)c1nc2c(cc1F)N1CC[C@@H](C1)N2
InChIInChI=1S/C11H12FN3O2/c1-17-11(16)9-7(12)4-8-10(14-9)13-6-2-3-15(8)5-6/h4,6H,2-3,5H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyRBTUNNMIFDPEMT-LURJTMIESA-N
XLogP1.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (9S)-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate?
The IUPAC name of methyl (9S)-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate (CID 121352499) is methyl (9S)-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate.
What is the SMILES notation for methyl (9S)-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate?
The canonical SMILES for methyl (9S)-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate is COC(=O)c1nc2c(cc1F)N1CC[C@@H](C1)N2.
What is the InChIKey of methyl (9S)-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate?
The InChIKey is RBTUNNMIFDPEMT-LURJTMIESA-N. The full InChI is InChI=1S/C11H12FN3O2/c1-17-11(16)9-7(12)4-8-10(14-9)13-6-2-3-15(8)5-6/h4,6H,2-3,5H2,1H3,(H,13,14)/t6-/m0/s1.
What are the key properties of methyl (9S)-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate?
methyl (9S)-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate has a molecular weight of 237.23 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S)-4-fluoro-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylate is sourced from PubChem (CID 121352499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).