(E)-4-(8-azabicyclo[5.2.0]nonan-8-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 71025432

About (E)-4-(8-azabicyclo[5.2.0]nonan-8-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-(8-azabicyclo[5.2.0]nonan-8-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 71025432) has the molecular formula C27H29ClFN5OS and a molecular weight of 526.08 g/mol. Its IUPAC name is (E)-4-(8-azabicyclo[5.2.0]nonan-8-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-(8-azabicyclo[5.2.0]nonan-8-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: 71025432
• Molecular Formula: C27H29ClFN5OS
• Molecular Weight: 526.08 g/mol
• Exact Mass: 525.18
• IUPAC Name: (E)-4-(8-azabicyclo[5.2.0]nonan-8-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/CN1CC2CCCCCC21)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
• InChI: InChI=1S/C27H29ClFN5OS/c28-20-13-18(8-9-21(20)29)32-26-25-19-10-12-34(15-23(19)36-27(25)31-16-30-26)24(35)7-4-11-33-14-17-5-2-1-3-6-22(17)33/h4,7-9,13,16-17,22H,1-3,5-6,10-12,14-15H2,(H,30,31,32)/b7-4+
• InChIKey: JGOFGRMQYGBUAZ-QPJJXVBHSA-N
• XLogP: 5.93
• 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	5.93
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-(8-azabicyclo[5.2.0]nonan-8-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-(8-azabicyclo[5.2.0]nonan-8-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 71025432) is (E)-4-(8-azabicyclo[5.2.0]nonan-8-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-(8-azabicyclo[5.2.0]nonan-8-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-(8-azabicyclo[5.2.0]nonan-8-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/CN1CC2CCCCCC21)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1.

What is the InChIKey of (E)-4-(8-azabicyclo[5.2.0]nonan-8-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 JGOFGRMQYGBUAZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C27H29ClFN5OS/c28-20-13-18(8-9-21(20)29)32-26-25-19-10-12-34(15-23(19)36-27(25)31-16-30-26)24(35)7-4-11-33-14-17-5-2-1-3-6-22(17)33/h4,7-9,13,16-17,22H,1-3,5-6,10-12,14-15H2,(H,30,31,32)/b7-4+.

What are the key properties of (E)-4-(8-azabicyclo[5.2.0]nonan-8-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-(8-azabicyclo[5.2.0]nonan-8-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 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(8-azabicyclo[5.2.0]nonan-8-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 71025432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).