7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C29H23F2N5O4S — CID 129222583

About 7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129222583) has the molecular formula C29H23F2N5O4S and a molecular weight of 575.60 g/mol. Its IUPAC name is 7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129222583
• Molecular Formula: C29H23F2N5O4S
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.14
• IUPAC Name: 7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2c(F)cc(Oc3ccccc3)cc2F)C1
• InChI: InChI=1S/C29H23F2N5O4S/c1-2-22(37)35-12-6-7-16(15-35)33-27(38)26-24-23-21(10-11-32-28(23)41-26)36(29(39)34-24)25-19(30)13-18(14-20(25)31)40-17-8-4-3-5-9-17/h2-5,8-11,13-14,16H,1,6-7,12,15H2,(H,33,38)(H,34,39)/t16-/m1/s1
• InChIKey: QZBAONKMLDBDAN-MRXNPFEDSA-N
• XLogP: 5.96
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129222583) is 7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2c(F)cc(Oc3ccccc3)cc2F)C1.

What is the InChIKey of 7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is QZBAONKMLDBDAN-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H23F2N5O4S/c1-2-22(37)35-12-6-7-16(15-35)33-27(38)26-24-23-21(10-11-32-28(23)41-26)36(29(39)34-24)25-19(30)13-18(14-20(25)31)40-17-8-4-3-5-9-17/h2-5,8-11,13-14,16H,1,6-7,12,15H2,(H,33,38)(H,34,39)/t16-/m1/s1.

What are the key properties of 7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 575.60 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129222583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).