8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C16H10F2N2OS — CID 175797319

IUPAC8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESO=c1ncc2ccc(-c3ccc(F)cc3F)c3c2n1CCS3
InChIInChI=1S/C16H10F2N2OS/c17-10-2-4-11(13(18)7-10)12-3-1-9-8-19-16(21)20-5-6-22-15(12)14(9)20/h1-4,7-8H,5-6H2
InChIKeyZZATVJLTPHPFHS-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.45
Rot. Bonds1

About 8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 175797319) has the molecular formula C16H10F2N2OS and a molecular weight of 316.33 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

Compound Name8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
PubChem CID175797319
Molecular FormulaC16H10F2N2OS
Molecular Weight316.33 g/mol
Exact Mass316.05
IUPAC Name8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESO=c1ncc2ccc(-c3ccc(F)cc3F)c3c2n1CCS3
InChIInChI=1S/C16H10F2N2OS/c17-10-2-4-11(13(18)7-10)12-3-1-9-8-19-16(21)20-5-6-22-15(12)14(9)20/h1-4,7-8H,5-6H2
InChIKeyZZATVJLTPHPFHS-UHFFFAOYSA-N
XLogP3.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-8-(2,4-difluorophenyl)-4-(3-oxopiperidin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 165066277
acetonitrile;7-chloro-8-(2,4-difluorophenyl)-4-(4-methylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156797435
4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164984467
8-(2,4-difluorophenyl)-7-methyl-4-(7-oxo-9-prop-2-enoyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 165032270
(3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-(cyanomethyl)piperazine-1-carboxylic acid
CID 156506909
(3S)-4-[8-(2,4-difluorophenyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 156506868
7-chloro-8-(2,4-difluorophenyl)-4-(3-oxo-2,5,8-triazaspiro[3.5]nonan-8-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156507137
4-[(4aR,7aS)-6,6-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b]pyridin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164956940
7-chloro-8-(2,4-difluorophenyl)-4-(1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156507460
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
N-[(2S)-2-[[7-butyl-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-4-yl]amino]propyl]-2-fluoroprop-2-enamide
CID 156797571
tert-butyl (3R)-4-[7-chloro-8-(2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 164740166

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The IUPAC name of 8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 175797319) is 8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.
What is the SMILES notation for 8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The canonical SMILES for 8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is O=c1ncc2ccc(-c3ccc(F)cc3F)c3c2n1CCS3.
What is the InChIKey of 8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The InChIKey is ZZATVJLTPHPFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2OS/c17-10-2-4-11(13(18)7-10)12-3-1-9-8-19-16(21)20-5-6-22-15(12)14(9)20/h1-4,7-8H,5-6H2.
What are the key properties of 8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 316.33 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 175797319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).