3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

C31H27F2N5OS — CID 129223107

IUPAC3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESC=CC(=C)N1CCC[C@@H](NC(=C)c2sc3nccc4c3c2NC(=O)N4c2cccc(-c3ccc(F)cc3F)c2)C1
InChIInChI=1S/C31H27F2N5OS/c1-4-18(2)37-14-6-8-22(17-37)35-19(3)29-28-27-26(12-13-34-30(27)40-29)38(31(39)36-28)23-9-5-7-20(15-23)24-11-10-21(32)16-25(24)33/h4-5,7,9-13,15-16,22,35H,1-3,6,8,14,17H2,(H,36,39)/t22-/m1/s1
InChIKeyBTULGTNETFNXQY-JOCHJYFZSA-N
MW555.65 g/mol
LogP7.65
Rot. Bonds7

About 3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (PubChem CID 129223107) has the molecular formula C31H27F2N5OS and a molecular weight of 555.65 g/mol. Its IUPAC name is 3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.

Molecular Properties

Compound Name3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
PubChem CID129223107
Molecular FormulaC31H27F2N5OS
Molecular Weight555.65 g/mol
Exact Mass555.19
IUPAC Name3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESC=CC(=C)N1CCC[C@@H](NC(=C)c2sc3nccc4c3c2NC(=O)N4c2cccc(-c3ccc(F)cc3F)c2)C1
InChIInChI=1S/C31H27F2N5OS/c1-4-18(2)37-14-6-8-22(17-37)35-19(3)29-28-27-26(12-13-34-30(27)40-29)38(31(39)36-28)23-9-5-7-20(15-23)24-11-10-21(32)16-25(24)33/h4-5,7,9-13,15-16,22,35H,1-3,6,8,14,17H2,(H,36,39)/t22-/m1/s1
InChIKeyBTULGTNETFNXQY-JOCHJYFZSA-N
XLogP7.65
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The IUPAC name of 3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (CID 129223107) is 3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.
What is the SMILES notation for 3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The canonical SMILES for 3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is C=CC(=C)N1CCC[C@@H](NC(=C)c2sc3nccc4c3c2NC(=O)N4c2cccc(-c3ccc(F)cc3F)c2)C1.
What is the InChIKey of 3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The InChIKey is BTULGTNETFNXQY-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H27F2N5OS/c1-4-18(2)37-14-6-8-22(17-37)35-19(3)29-28-27-26(12-13-34-30(27)40-29)38(31(39)36-28)23-9-5-7-20(15-23)24-11-10-21(32)16-25(24)33/h4-5,7,9-13,15-16,22,35H,1-3,6,8,14,17H2,(H,36,39)/t22-/m1/s1.
What are the key properties of 3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one has a molecular weight of 555.65 g/mol, XLogP of 7.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(3R)-1-buta-1,3-dien-2-ylpiperidin-3-yl]amino]ethenyl]-7-[3-(2,4-difluorophenyl)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is sourced from PubChem (CID 129223107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).