7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C25H25ClF2N4O4S2 — CID 156520795

IUPAC7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC=CC(O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SCC3)C[C@H]1CS(C)(=O)=O
InChIInChI=1S/C25H25ClF2N4O4S2/c1-3-20(33)31-7-6-30(12-15(31)13-38(2,35)36)24-17-11-18(26)21(16-5-4-14(27)10-19(16)28)23-22(17)32(8-9-37-23)25(34)29-24/h3-5,10-11,15,20,33H,1,6-9,12-13H2,2H3/t15-,20?/m0/s1
InChIKeyHVAWPGPIWRUAJX-OOJLDXBWSA-N
MW583.08 g/mol
LogP3.14
Rot. Bonds6

About 7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156520795) has the molecular formula C25H25ClF2N4O4S2 and a molecular weight of 583.08 g/mol. Its IUPAC name is 7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID156520795
Molecular FormulaC25H25ClF2N4O4S2
Molecular Weight583.08 g/mol
Exact Mass582.10
IUPAC Name7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC=CC(O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SCC3)C[C@H]1CS(C)(=O)=O
InChIInChI=1S/C25H25ClF2N4O4S2/c1-3-20(33)31-7-6-30(12-15(31)13-38(2,35)36)24-17-11-18(26)21(16-5-4-14(27)10-19(16)28)23-22(17)32(8-9-37-23)25(34)29-24/h3-5,10-11,15,20,33H,1,6-9,12-13H2,2H3/t15-,20?/m0/s1
InChIKeyHVAWPGPIWRUAJX-OOJLDXBWSA-N
XLogP3.14
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.08
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one with MolForge

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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
(2S)-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]-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile
CID 156520104
7-chloro-8-(2,4-difluorophenyl)-4-[(3S,5R)-4-(1-hydroxyprop-2-enyl)-3,5-dimethylpiperazin-1-yl]-12-(methoxymethoxy)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 167115416
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
(12R)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520922
(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
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
4-[(4aR,7aS)-7a-methyl-6-methylsulfonyl-1,2,3,4a,5,7-hexahydropyrrolo[3,4-b]pyrazin-4-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 167020419
7-chloro-8-(2,4-difluorophenyl)-4-[(2S)-4-[(E)-4-fluoropent-2-enoyl]-2-methylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164739993
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]-2-[2-(methylamino)ethyl]piperazine-2-carbaldehyde
CID 156520528
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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156520795) is 7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SCC3)C[C@H]1CS(C)(=O)=O.
What is the InChIKey of 7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is HVAWPGPIWRUAJX-OOJLDXBWSA-N. The full InChI is InChI=1S/C25H25ClF2N4O4S2/c1-3-20(33)31-7-6-30(12-15(31)13-38(2,35)36)24-17-11-18(26)21(16-5-4-14(27)10-19(16)28)23-22(17)32(8-9-37-23)25(34)29-24/h3-5,10-11,15,20,33H,1,6-9,12-13H2,2H3/t15-,20?/m0/s1.
What are the key properties of 7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 583.08 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(2,4-difluorophenyl)-4-[(3S)-4-(1-hydroxyprop-2-enyl)-3-(methylsulfonylmethyl)piperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156520795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).