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

C20H26ClF2N5O5 — CID 170521093

IUPACditert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(Cl)nnc3N(C(=O)OC(C)(C)C)C(=O)[C@]2(C(F)F)C1
InChIInChI=1S/C20H26ClF2N5O5/c1-18(2,3)32-16(30)26-7-8-27-11-9-12(21)24-25-13(11)28(17(31)33-19(4,5)6)15(29)20(27,10-26)14(22)23/h9,14H,7-8,10H2,1-6H3/t20-/m1/s1
InChIKeyWWWCLPWRNMKTRD-HXUWFJFHSA-N
MW489.91 g/mol
LogP3.47
Rot. Bonds1

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

ditert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate (PubChem CID 170521093) has the molecular formula C20H26ClF2N5O5 and a molecular weight of 489.91 g/mol. Its IUPAC name is ditert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate
PubChem CID170521093
Molecular FormulaC20H26ClF2N5O5
Molecular Weight489.91 g/mol
Exact Mass489.16
IUPAC Nameditert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(Cl)nnc3N(C(=O)OC(C)(C)C)C(=O)[C@]2(C(F)F)C1
InChIInChI=1S/C20H26ClF2N5O5/c1-18(2,3)32-16(30)26-7-8-27-11-9-12(21)24-25-13(11)28(17(31)33-19(4,5)6)15(29)20(27,10-26)14(22)23/h9,14H,7-8,10H2,1-6H3/t20-/m1/s1
InChIKeyWWWCLPWRNMKTRD-HXUWFJFHSA-N
XLogP3.47
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate?
The IUPAC name of ditert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate (CID 170521093) is ditert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate.
What is the SMILES notation for ditert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate?
The canonical SMILES for ditert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate is CC(C)(C)OC(=O)N1CCN2c3cc(Cl)nnc3N(C(=O)OC(C)(C)C)C(=O)[C@]2(C(F)F)C1.
What is the InChIKey of ditert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate?
The InChIKey is WWWCLPWRNMKTRD-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H26ClF2N5O5/c1-18(2,3)32-16(30)26-7-8-27-11-9-12(21)24-25-13(11)28(17(31)33-19(4,5)6)15(29)20(27,10-26)14(22)23/h9,14H,7-8,10H2,1-6H3/t20-/m1/s1.
What are the key properties of ditert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate?
ditert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate has a molecular weight of 489.91 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate is sourced from PubChem (CID 170521093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).