tert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate

C21H25FN4O4 — CID 166099899

IUPACtert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C(=O)N2C[C@@H]3C[C@H]2c2cncc(C#N)c2O3)CC1
InChIInChI=1S/C21H25FN4O4/c1-20(2,3)30-19(28)25-6-4-21(22,5-7-25)18(27)26-12-14-8-16(26)15-11-24-10-13(9-23)17(15)29-14/h10-11,14,16H,4-8,12H2,1-3H3/t14-,16-/m0/s1
InChIKeyPUCNIELCGLXBJX-HOCLYGCPSA-N
MW416.45 g/mol
LogP2.73
Rot. Bonds1

About tert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 166099899) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is tert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate
PubChem CID166099899
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Nametert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(C(=O)N2C[C@@H]3C[C@H]2c2cncc(C#N)c2O3)CC1
InChIInChI=1S/C21H25FN4O4/c1-20(2,3)30-19(28)25-6-4-21(22,5-7-25)18(27)26-12-14-8-16(26)15-11-24-10-13(9-23)17(15)29-14/h10-11,14,16H,4-8,12H2,1-3H3/t14-,16-/m0/s1
InChIKeyPUCNIELCGLXBJX-HOCLYGCPSA-N
XLogP2.73
TPSA95.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate (CID 166099899) is tert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(C(=O)N2C[C@@H]3C[C@H]2c2cncc(C#N)c2O3)CC1.
What is the InChIKey of tert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is PUCNIELCGLXBJX-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H25FN4O4/c1-20(2,3)30-19(28)25-6-4-21(22,5-7-25)18(27)26-12-14-8-16(26)15-11-24-10-13(9-23)17(15)29-14/h10-11,14,16H,4-8,12H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of tert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 416.45 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 166099899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).