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

C20H27ClFN5O5 — CID 170330497

IUPACditert-butyl 4-chloro-10-(fluoromethyl)-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)C2(CF)C1
InChIInChI=1S/C20H27ClFN5O5/c1-18(2,3)31-16(29)25-7-8-26-12-9-13(21)23-24-14(12)27(17(30)32-19(4,5)6)15(28)20(26,10-22)11-25/h9H,7-8,10-11H2,1-6H3
InChIKeyITSWPWGDDUMSPQ-UHFFFAOYSA-N
MW471.92 g/mol
LogP3.18
Rot. Bonds1

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

ditert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate (PubChem CID 170330497) has the molecular formula C20H27ClFN5O5 and a molecular weight of 471.92 g/mol. Its IUPAC name is ditert-butyl 4-chloro-10-(fluoromethyl)-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 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate
PubChem CID170330497
Molecular FormulaC20H27ClFN5O5
Molecular Weight471.92 g/mol
Exact Mass471.17
IUPAC Nameditert-butyl 4-chloro-10-(fluoromethyl)-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)C2(CF)C1
InChIInChI=1S/C20H27ClFN5O5/c1-18(2,3)31-16(29)25-7-8-26-12-9-13(21)23-24-14(12)27(17(30)32-19(4,5)6)15(28)20(26,10-22)11-25/h9H,7-8,10-11H2,1-6H3
InChIKeyITSWPWGDDUMSPQ-UHFFFAOYSA-N
XLogP3.18
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ditert-butyl 4-chloro-10-(fluoromethyl)-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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Related Compounds

Ditert-butyl 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate
CID 170330606
4-Chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid
CID 170330628
(10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid
CID 170336816
Tert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
CID 170336837
Tert-butyl 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 170336848
(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-dicarboxylic acid
CID 170336873
Ditert-butyl 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 170336897
(10R)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid
CID 170336915
ditert-butyl (10R)-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 170521085
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
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
4-Chloro-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
CID 175988189

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-chloro-10-(fluoromethyl)-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 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate (CID 170330497) is ditert-butyl 4-chloro-10-(fluoromethyl)-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 4-chloro-10-(fluoromethyl)-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 4-chloro-10-(fluoromethyl)-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)C2(CF)C1.
What is the InChIKey of ditert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate?
The InChIKey is ITSWPWGDDUMSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN5O5/c1-18(2,3)31-16(29)25-7-8-26-12-9-13(21)23-24-14(12)27(17(30)32-19(4,5)6)15(28)20(26,10-22)11-25/h9H,7-8,10-11H2,1-6H3.
What are the key properties of ditert-butyl 4-chloro-10-(fluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylate?
ditert-butyl 4-chloro-10-(fluoromethyl)-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 471.92 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-chloro-10-(fluoromethyl)-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 170330497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).