8-(2,4-difluorophenyl)-7-ethyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C26H26F2N4O2S — CID 156506877

IUPAC8-(2,4-difluorophenyl)-7-ethyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(CC)cc24)SCC3)[C@@H](C)C1
InChIInChI=1S/C26H26F2N4O2S/c1-4-16-12-19-23-24(22(16)18-7-6-17(27)13-20(18)28)35-11-10-32(23)26(34)29-25(19)31-9-8-30(14-15(31)3)21(33)5-2/h5-7,12-13,15H,2,4,8-11,14H2,1,3H3/t15-/m0/s1
InChIKeyJYMACAYEBRHUDC-HNNXBMFYSA-N
MW496.58 g/mol
LogP4.23
Rot. Bonds4

About 8-(2,4-difluorophenyl)-7-ethyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

8-(2,4-difluorophenyl)-7-ethyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 156506877) has the molecular formula C26H26F2N4O2S and a molecular weight of 496.58 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)-7-ethyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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)-7-ethyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
PubChem CID156506877
Molecular FormulaC26H26F2N4O2S
Molecular Weight496.58 g/mol
Exact Mass496.17
IUPAC Name8-(2,4-difluorophenyl)-7-ethyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(CC)cc24)SCC3)[C@@H](C)C1
InChIInChI=1S/C26H26F2N4O2S/c1-4-16-12-19-23-24(22(16)18-7-6-17(27)13-20(18)28)35-11-10-32(23)26(34)29-25(19)31-9-8-30(14-15(31)3)21(33)5-2/h5-7,12-13,15H,2,4,8-11,14H2,1,3H3/t15-/m0/s1
InChIKeyJYMACAYEBRHUDC-HNNXBMFYSA-N
XLogP4.23
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)-7-ethyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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)-7-ethyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 156506877) is 8-(2,4-difluorophenyl)-7-ethyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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)-7-ethyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-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)-7-ethyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(CC)cc24)SCC3)[C@@H](C)C1.
What is the InChIKey of 8-(2,4-difluorophenyl)-7-ethyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The InChIKey is JYMACAYEBRHUDC-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H26F2N4O2S/c1-4-16-12-19-23-24(22(16)18-7-6-17(27)13-20(18)28)35-11-10-32(23)26(34)29-25(19)31-9-8-30(14-15(31)3)21(33)5-2/h5-7,12-13,15H,2,4,8-11,14H2,1,3H3/t15-/m0/s1.
What are the key properties of 8-(2,4-difluorophenyl)-7-ethyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
8-(2,4-difluorophenyl)-7-ethyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 496.58 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-difluorophenyl)-7-ethyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 156506877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).