(E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

C27H29ClFN5OS — CID 70915393

About (E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

(E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (PubChem CID 70915393) has the molecular formula C27H29ClFN5OS and a molecular weight of 526.08 g/mol. Its IUPAC name is (E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
• PubChem CID: 70915393
• Molecular Formula: C27H29ClFN5OS
• Molecular Weight: 526.08 g/mol
• Exact Mass: 525.18
• IUPAC Name: (E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
• SMILES: O=C(/C=C/CN1CCCC2CCC2C1)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
• InChI: InChI=1S/C27H29ClFN5OS/c28-21-13-19(7-8-22(21)29)32-26-25-20-9-12-34(15-23(20)36-27(25)31-16-30-26)24(35)4-2-11-33-10-1-3-17-5-6-18(17)14-33/h2,4,7-8,13,16-18H,1,3,5-6,9-12,14-15H2,(H,30,31,32)/b4-2+
• InChIKey: FAPGWCVVHXRYAQ-DUXPYHPUSA-N
• XLogP: 5.79
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.08
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
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 (E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (CID 70915393) is (E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is O=C(/C=C/CN1CCCC2CCC2C1)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1.

What is the InChIKey of (E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The InChIKey is FAPGWCVVHXRYAQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C27H29ClFN5OS/c28-21-13-19(7-8-22(21)29)32-26-25-20-9-12-34(15-23(20)36-27(25)31-16-30-26)24(35)4-2-11-33-10-1-3-17-5-6-18(17)14-33/h2,4,7-8,13,16-18H,1,3,5-6,9-12,14-15H2,(H,30,31,32)/b4-2+.

What are the key properties of (E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

(E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one has a molecular weight of 526.08 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(3-azabicyclo[5.2.0]nonan-3-yl)-1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 70915393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).