2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide

C45H55FN10O5 — CID 176700119

IUPAC2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide
SMILESC=CCCC(C(=O)NC)N1C(=O)c2cc(F)c(N3CCC(CN4CCC(CN5CCC(Oc6cccc(-c7onc8ccc(/C(N)=N/NN)cc78)c6)CC5)CC4)C3)cc2C1=O
InChIInChI=1S/C45H55FN10O5/c1-3-4-8-39(43(57)49-2)56-44(58)34-23-37(46)40(24-35(34)45(56)59)55-20-13-29(27-55)26-53-16-11-28(12-17-53)25-54-18-14-32(15-19-54)60-33-7-5-6-30(21-33)41-36-22-31(42(47)50-52-48)9-10-38(36)51-61-41/h3,5-7,9-10,21-24,28-29,32,39,52H,1,4,8,11-20,25-27,48H2,2H3,(H2,47,50)(H,49,57)
InChIKeyBRUKTWYQEFBHAW-UHFFFAOYSA-N
MW835.00 g/mol
LogP4.48
Rot. Bonds15

About 2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide

2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide (PubChem CID 176700119) has the molecular formula C45H55FN10O5 and a molecular weight of 835.00 g/mol. Its IUPAC name is 2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide.

Molecular Properties

Compound Name2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide
PubChem CID176700119
Molecular FormulaC45H55FN10O5
Molecular Weight835.00 g/mol
Exact Mass834.43
IUPAC Name2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide
SMILESC=CCCC(C(=O)NC)N1C(=O)c2cc(F)c(N3CCC(CN4CCC(CN5CCC(Oc6cccc(-c7onc8ccc(/C(N)=N/NN)cc78)c6)CC5)CC4)C3)cc2C1=O
InChIInChI=1S/C45H55FN10O5/c1-3-4-8-39(43(57)49-2)56-44(58)34-23-37(46)40(24-35(34)45(56)59)55-20-13-29(27-55)26-53-16-11-28(12-17-53)25-54-18-14-32(15-19-54)60-33-7-5-6-30(21-33)41-36-22-31(42(47)50-52-48)9-10-38(36)51-61-41/h3,5-7,9-10,21-24,28-29,32,39,52H,1,4,8,11-20,25-27,48H2,2H3,(H2,47,50)(H,49,57)
InChIKeyBRUKTWYQEFBHAW-UHFFFAOYSA-N
XLogP4.48
TPSA187.89 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.00
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide?
The IUPAC name of 2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide (CID 176700119) is 2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide.
What is the SMILES notation for 2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide?
The canonical SMILES for 2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide is C=CCCC(C(=O)NC)N1C(=O)c2cc(F)c(N3CCC(CN4CCC(CN5CCC(Oc6cccc(-c7onc8ccc(/C(N)=N/NN)cc78)c6)CC5)CC4)C3)cc2C1=O.
What is the InChIKey of 2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide?
The InChIKey is BRUKTWYQEFBHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55FN10O5/c1-3-4-8-39(43(57)49-2)56-44(58)34-23-37(46)40(24-35(34)45(56)59)55-20-13-29(27-55)26-53-16-11-28(12-17-53)25-54-18-14-32(15-19-54)60-33-7-5-6-30(21-33)41-36-22-31(42(47)50-52-48)9-10-38(36)51-61-41/h3,5-7,9-10,21-24,28-29,32,39,52H,1,4,8,11-20,25-27,48H2,2H3,(H2,47,50)(H,49,57).
What are the key properties of 2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide?
2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide has a molecular weight of 835.00 g/mol, XLogP of 4.48, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide is sourced from PubChem (CID 176700119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).