7-chloro-8-(4-fluorophenyl)-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C18H14ClFN2O2S — CID 175797310

IUPAC7-chloro-8-(4-fluorophenyl)-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESCOC1CSc2c(-c3ccc(F)cc3)c(Cl)cc3cnc(=O)n(c23)C1
InChIInChI=1S/C18H14ClFN2O2S/c1-24-13-8-22-16-11(7-21-18(22)23)6-14(19)15(17(16)25-9-13)10-2-4-12(20)5-3-10/h2-7,13H,8-9H2,1H3
InChIKeyJFZAFBRXWALFGB-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.98
Rot. Bonds2

About 7-chloro-8-(4-fluorophenyl)-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

7-chloro-8-(4-fluorophenyl)-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 175797310) has the molecular formula C18H14ClFN2O2S and a molecular weight of 376.84 g/mol. Its IUPAC name is 7-chloro-8-(4-fluorophenyl)-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

Compound Name7-chloro-8-(4-fluorophenyl)-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
PubChem CID175797310
Molecular FormulaC18H14ClFN2O2S
Molecular Weight376.84 g/mol
Exact Mass376.04
IUPAC Name7-chloro-8-(4-fluorophenyl)-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESCOC1CSc2c(-c3ccc(F)cc3)c(Cl)cc3cnc(=O)n(c23)C1
InChIInChI=1S/C18H14ClFN2O2S/c1-24-13-8-22-16-11(7-21-18(22)23)6-14(19)15(17(16)25-9-13)10-2-4-12(20)5-3-10/h2-7,13H,8-9H2,1H3
InChIKeyJFZAFBRXWALFGB-UHFFFAOYSA-N
XLogP3.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(4-fluorophenyl)-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The IUPAC name of 7-chloro-8-(4-fluorophenyl)-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 175797310) is 7-chloro-8-(4-fluorophenyl)-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.
What is the SMILES notation for 7-chloro-8-(4-fluorophenyl)-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The canonical SMILES for 7-chloro-8-(4-fluorophenyl)-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is COC1CSc2c(-c3ccc(F)cc3)c(Cl)cc3cnc(=O)n(c23)C1.
What is the InChIKey of 7-chloro-8-(4-fluorophenyl)-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The InChIKey is JFZAFBRXWALFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O2S/c1-24-13-8-22-16-11(7-21-18(22)23)6-14(19)15(17(16)25-9-13)10-2-4-12(20)5-3-10/h2-7,13H,8-9H2,1H3.
What are the key properties of 7-chloro-8-(4-fluorophenyl)-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
7-chloro-8-(4-fluorophenyl)-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 376.84 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(4-fluorophenyl)-12-methoxy-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 175797310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).