[1-[(11R)-3,10-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2,3-dihydropyrido[2,1-f][1,2,4]triazin-5-yl] acetate

C23H17F2N3O4S — CID 134484268

IUPAC[1-[(11R)-3,10-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2,3-dihydropyrido[2,1-f][1,2,4]triazin-5-yl] acetate
SMILESCC(=O)Oc1c2n(ccc1=O)N([C@H]1c3ccc(F)cc3SCc3cccc(F)c31)CNC2=O
InChIInChI=1S/C23H17F2N3O4S/c1-12(29)32-22-17(30)7-8-27-21(22)23(31)26-11-28(27)20-15-6-5-14(24)9-18(15)33-10-13-3-2-4-16(25)19(13)20/h2-9,20H,10-11H2,1H3,(H,26,31)/t20-/m0/s1
InChIKeyPPPLTMKHHULQKS-FQEVSTJZSA-N
MW469.47 g/mol
LogP3.09
Rot. Bonds2

About [1-[(11R)-3,10-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2,3-dihydropyrido[2,1-f][1,2,4]triazin-5-yl] acetate

[1-[(11R)-3,10-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2,3-dihydropyrido[2,1-f][1,2,4]triazin-5-yl] acetate (PubChem CID 134484268) has the molecular formula C23H17F2N3O4S and a molecular weight of 469.47 g/mol. Its IUPAC name is [1-[(11R)-3,10-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2,3-dihydropyrido[2,1-f][1,2,4]triazin-5-yl] acetate.

Molecular Properties

Compound Name[1-[(11R)-3,10-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2,3-dihydropyrido[2,1-f][1,2,4]triazin-5-yl] acetate
PubChem CID134484268
Molecular FormulaC23H17F2N3O4S
Molecular Weight469.47 g/mol
Exact Mass469.09
IUPAC Name[1-[(11R)-3,10-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2,3-dihydropyrido[2,1-f][1,2,4]triazin-5-yl] acetate
SMILESCC(=O)Oc1c2n(ccc1=O)N([C@H]1c3ccc(F)cc3SCc3cccc(F)c31)CNC2=O
InChIInChI=1S/C23H17F2N3O4S/c1-12(29)32-22-17(30)7-8-27-21(22)23(31)26-11-28(27)20-15-6-5-14(24)9-18(15)33-10-13-3-2-4-16(25)19(13)20/h2-9,20H,10-11H2,1H3,(H,26,31)/t20-/m0/s1
InChIKeyPPPLTMKHHULQKS-FQEVSTJZSA-N
XLogP3.09
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[(11R)-3,10-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2,3-dihydropyrido[2,1-f][1,2,4]triazin-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(11R)-3,10-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2,3-dihydropyrido[2,1-f][1,2,4]triazin-5-yl] acetate?
The IUPAC name of [1-[(11R)-3,10-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2,3-dihydropyrido[2,1-f][1,2,4]triazin-5-yl] acetate (CID 134484268) is [1-[(11R)-3,10-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2,3-dihydropyrido[2,1-f][1,2,4]triazin-5-yl] acetate.
What is the SMILES notation for [1-[(11R)-3,10-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2,3-dihydropyrido[2,1-f][1,2,4]triazin-5-yl] acetate?
The canonical SMILES for [1-[(11R)-3,10-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2,3-dihydropyrido[2,1-f][1,2,4]triazin-5-yl] acetate is CC(=O)Oc1c2n(ccc1=O)N([C@H]1c3ccc(F)cc3SCc3cccc(F)c31)CNC2=O.
What is the InChIKey of [1-[(11R)-3,10-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2,3-dihydropyrido[2,1-f][1,2,4]triazin-5-yl] acetate?
The InChIKey is PPPLTMKHHULQKS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H17F2N3O4S/c1-12(29)32-22-17(30)7-8-27-21(22)23(31)26-11-28(27)20-15-6-5-14(24)9-18(15)33-10-13-3-2-4-16(25)19(13)20/h2-9,20H,10-11H2,1H3,(H,26,31)/t20-/m0/s1.
What are the key properties of [1-[(11R)-3,10-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2,3-dihydropyrido[2,1-f][1,2,4]triazin-5-yl] acetate?
[1-[(11R)-3,10-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2,3-dihydropyrido[2,1-f][1,2,4]triazin-5-yl] acetate has a molecular weight of 469.47 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(11R)-3,10-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4,6-dioxo-2,3-dihydropyrido[2,1-f][1,2,4]triazin-5-yl] acetate is sourced from PubChem (CID 134484268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).