(Z)-5-[2-[3-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]-2,5-diiminopent-3-enamide

C34H36FN9O3S — CID 177319560

About (Z)-5-[2-[3-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]-2,5-diiminopent-3-enamide

(Z)-5-[2-[3-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]-2,5-diiminopent-3-enamide (PubChem CID 177319560) has the molecular formula C34H36FN9O3S and a molecular weight of 669.79 g/mol. Its IUPAC name is (Z)-5-[2-[3-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]-2,5-diiminopent-3-enamide.

Molecular Properties

• Compound Name: (Z)-5-[2-[3-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]-2,5-diiminopent-3-enamide
• PubChem CID: 177319560
• Molecular Formula: C34H36FN9O3S
• Molecular Weight: 669.79 g/mol
• Exact Mass: 669.26
• IUPAC Name: (Z)-5-[2-[3-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]-2,5-diiminopent-3-enamide
• SMILES: [H]/N=C(/C=C\C(=N\[H])N1CCC2(CC1)CC(Oc1ccc(C3=NC(Cc4ncco4)c4nnc(C)n4-c4sc(C)c(C)c43)c(F)c1)C2)C(N)=O
• InChI: InChI=1S/C34H36FN9O3S/c1-18-19(2)48-33-29(18)30(40-26(15-28-39-10-13-46-28)32-42-41-20(3)44(32)33)23-5-4-21(14-24(23)35)47-22-16-34(17-22)8-11-43(12-9-34)27(37)7-6-25(36)31(38)45/h4-7,10,13-14,22,26,36-37H,8-9,11-12,15-17H2,1-3H3,(H2,38,45)/b7-6-,36-25-,37-27-
• InChIKey: BHAGGZBBNIQYGT-ABHXTEFBSA-N
• XLogP: 5.18
• TPSA: 172.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.79
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[2-[3-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]-2,5-diiminopent-3-enamide?

The IUPAC name of (Z)-5-[2-[3-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]-2,5-diiminopent-3-enamide (CID 177319560) is (Z)-5-[2-[3-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]-2,5-diiminopent-3-enamide.

What is the SMILES notation for (Z)-5-[2-[3-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]-2,5-diiminopent-3-enamide?

The canonical SMILES for (Z)-5-[2-[3-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]-2,5-diiminopent-3-enamide is [H]/N=C(/C=C\C(=N\[H])N1CCC2(CC1)CC(Oc1ccc(C3=NC(Cc4ncco4)c4nnc(C)n4-c4sc(C)c(C)c43)c(F)c1)C2)C(N)=O.

What is the InChIKey of (Z)-5-[2-[3-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]-2,5-diiminopent-3-enamide?

The InChIKey is BHAGGZBBNIQYGT-ABHXTEFBSA-N. The full InChI is InChI=1S/C34H36FN9O3S/c1-18-19(2)48-33-29(18)30(40-26(15-28-39-10-13-46-28)32-42-41-20(3)44(32)33)23-5-4-21(14-24(23)35)47-22-16-34(17-22)8-11-43(12-9-34)27(37)7-6-25(36)31(38)45/h4-7,10,13-14,22,26,36-37H,8-9,11-12,15-17H2,1-3H3,(H2,38,45)/b7-6-,36-25-,37-27-.

What are the key properties of (Z)-5-[2-[3-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]-2,5-diiminopent-3-enamide?

(Z)-5-[2-[3-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]-2,5-diiminopent-3-enamide has a molecular weight of 669.79 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-5-[2-[3-fluoro-4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]-7-azaspiro[3.5]nonan-7-yl]-2,5-diiminopent-3-enamide is sourced from PubChem (CID 177319560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).