fluoro 4-chloro-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate

C14H5ClFN3O3S — CID 177064041

IUPACfluoro 4-chloro-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate
SMILESO=C(OF)c1c(=O)c2cnc(Cl)nc2n2c1sc1ccccc12
InChIInChI=1S/C14H5ClFN3O3S/c15-14-17-5-6-10(20)9(13(21)22-16)12-19(11(6)18-14)7-3-1-2-4-8(7)23-12/h1-5H
InChIKeyLYHGCCSRQACMBB-UHFFFAOYSA-N
MW349.73 g/mol
LogP3.15
Rot. Bonds1

About fluoro 4-chloro-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate

fluoro 4-chloro-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate (PubChem CID 177064041) has the molecular formula C14H5ClFN3O3S and a molecular weight of 349.73 g/mol. Its IUPAC name is fluoro 4-chloro-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate.

Molecular Properties

Compound Namefluoro 4-chloro-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate
PubChem CID177064041
Molecular FormulaC14H5ClFN3O3S
Molecular Weight349.73 g/mol
Exact Mass348.97
IUPAC Namefluoro 4-chloro-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate
SMILESO=C(OF)c1c(=O)c2cnc(Cl)nc2n2c1sc1ccccc12
InChIInChI=1S/C14H5ClFN3O3S/c15-14-17-5-6-10(20)9(13(21)22-16)12-19(11(6)18-14)7-3-1-2-4-8(7)23-12/h1-5H
InChIKeyLYHGCCSRQACMBB-UHFFFAOYSA-N
XLogP3.15
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze fluoro 4-chloro-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate with MolForge

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CID 176397110

Frequently Asked Questions

What is the IUPAC name of fluoro 4-chloro-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate?
The IUPAC name of fluoro 4-chloro-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate (CID 177064041) is fluoro 4-chloro-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate.
What is the SMILES notation for fluoro 4-chloro-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate?
The canonical SMILES for fluoro 4-chloro-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate is O=C(OF)c1c(=O)c2cnc(Cl)nc2n2c1sc1ccccc12.
What is the InChIKey of fluoro 4-chloro-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate?
The InChIKey is LYHGCCSRQACMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5ClFN3O3S/c15-14-17-5-6-10(20)9(13(21)22-16)12-19(11(6)18-14)7-3-1-2-4-8(7)23-12/h1-5H.
What are the key properties of fluoro 4-chloro-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate?
fluoro 4-chloro-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate has a molecular weight of 349.73 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 4-chloro-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylate is sourced from PubChem (CID 177064041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).