4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-3-fluorobenzonitrile

C18H11FN2O2S — CID 18130479

IUPAC4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)c(F)c1
InChIInChI=1S/C18H11FN2O2S/c19-15-9-12(10-20)7-8-14(15)11-21-16-5-1-3-13-4-2-6-17(18(13)16)24(21,22)23/h1-9H,11H2
InChIKeyDPYVXWQUBIDNMF-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.56
Rot. Bonds2

About 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-3-fluorobenzonitrile

4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-3-fluorobenzonitrile (PubChem CID 18130479) has the molecular formula C18H11FN2O2S and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-3-fluorobenzonitrile
PubChem CID18130479
Molecular FormulaC18H11FN2O2S
Molecular Weight338.36 g/mol
Exact Mass338.05
IUPAC Name4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)c(F)c1
InChIInChI=1S/C18H11FN2O2S/c19-15-9-12(10-20)7-8-14(15)11-21-16-5-1-3-13-4-2-6-17(18(13)16)24(21,22)23/h1-9H,11H2
InChIKeyDPYVXWQUBIDNMF-UHFFFAOYSA-N
XLogP3.56
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-3-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-3-fluorobenzonitrile (CID 18130479) is 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-3-fluorobenzonitrile is N#Cc1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)c(F)c1.
What is the InChIKey of 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-3-fluorobenzonitrile?
The InChIKey is DPYVXWQUBIDNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN2O2S/c19-15-9-12(10-20)7-8-14(15)11-21-16-5-1-3-13-4-2-6-17(18(13)16)24(21,22)23/h1-9H,11H2.
What are the key properties of 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-3-fluorobenzonitrile?
4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-3-fluorobenzonitrile has a molecular weight of 338.36 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 18130479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).