tert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate

C15H18ClF2N5O3 — CID 170521096

IUPACtert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(Cl)nnc3NC(=O)[C@]2(C(F)F)C1
InChIInChI=1S/C15H18ClF2N5O3/c1-14(2,3)26-13(25)22-4-5-23-8-6-9(16)20-21-10(8)19-12(24)15(23,7-22)11(17)18/h6,11H,4-5,7H2,1-3H3,(H,19,21,24)/t15-/m1/s1
InChIKeyZKTKZXWIJPHEJV-OAHLLOKOSA-N
MW389.79 g/mol
LogP2.14
Rot. Bonds1

About tert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate

tert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate (PubChem CID 170521096) has the molecular formula C15H18ClF2N5O3 and a molecular weight of 389.79 g/mol. Its IUPAC name is tert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
PubChem CID170521096
Molecular FormulaC15H18ClF2N5O3
Molecular Weight389.79 g/mol
Exact Mass389.11
IUPAC Nametert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(Cl)nnc3NC(=O)[C@]2(C(F)F)C1
InChIInChI=1S/C15H18ClF2N5O3/c1-14(2,3)26-13(25)22-4-5-23-8-6-9(16)20-21-10(8)19-12(24)15(23,7-22)11(17)18/h6,11H,4-5,7H2,1-3H3,(H,19,21,24)/t15-/m1/s1
InChIKeyZKTKZXWIJPHEJV-OAHLLOKOSA-N
XLogP2.14
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-(3-fluoro-2-methoxyphenyl)-10-(fluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate?
The IUPAC name of tert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate (CID 170521096) is tert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate.
What is the SMILES notation for tert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate?
The canonical SMILES for tert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate is CC(C)(C)OC(=O)N1CCN2c3cc(Cl)nnc3NC(=O)[C@]2(C(F)F)C1.
What is the InChIKey of tert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate?
The InChIKey is ZKTKZXWIJPHEJV-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18ClF2N5O3/c1-14(2,3)26-13(25)22-4-5-23-8-6-9(16)20-21-10(8)19-12(24)15(23,7-22)11(17)18/h6,11H,4-5,7H2,1-3H3,(H,19,21,24)/t15-/m1/s1.
What are the key properties of tert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate?
tert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate has a molecular weight of 389.79 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate is sourced from PubChem (CID 170521096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).