ethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate

C25H16F2N2O4 — CID 58744864

IUPACethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)Nc1cc(C(=O)c3ccccc3)ccc1-2
InChIInChI=1S/C25H16F2N2O4/c1-2-33-25(32)16-12-29-19-9-8-14(23(30)13-6-4-3-5-7-13)10-18(19)28-21-20(27)17(26)11-15(22(21)29)24(16)31/h3-12,28H,2H2,1H3
InChIKeyOKSKAMYMLGCNCE-UHFFFAOYSA-N
MW446.41 g/mol
LogP4.73
Rot. Bonds4

About ethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate

ethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate (PubChem CID 58744864) has the molecular formula C25H16F2N2O4 and a molecular weight of 446.41 g/mol. Its IUPAC name is ethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
PubChem CID58744864
Molecular FormulaC25H16F2N2O4
Molecular Weight446.41 g/mol
Exact Mass446.11
IUPAC Nameethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)Nc1cc(C(=O)c3ccccc3)ccc1-2
InChIInChI=1S/C25H16F2N2O4/c1-2-33-25(32)16-12-29-19-9-8-14(23(30)13-6-4-3-5-7-13)10-18(19)28-21-20(27)17(26)11-15(22(21)29)24(16)31/h3-12,28H,2H2,1H3
InChIKeyOKSKAMYMLGCNCE-UHFFFAOYSA-N
XLogP4.73
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate?
The IUPAC name of ethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate (CID 58744864) is ethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate.
What is the SMILES notation for ethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate?
The canonical SMILES for ethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate is CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)Nc1cc(C(=O)c3ccccc3)ccc1-2.
What is the InChIKey of ethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate?
The InChIKey is OKSKAMYMLGCNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N2O4/c1-2-33-25(32)16-12-29-19-9-8-14(23(30)13-6-4-3-5-7-13)10-18(19)28-21-20(27)17(26)11-15(22(21)29)24(16)31/h3-12,28H,2H2,1H3.
What are the key properties of ethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate?
ethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate has a molecular weight of 446.41 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate is sourced from PubChem (CID 58744864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).