1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one;4-methylbenzenesulfonic acid

C29H31FN4O6S — CID 146453995

About 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one;4-methylbenzenesulfonic acid

1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one;4-methylbenzenesulfonic acid (PubChem CID 146453995) has the molecular formula C29H31FN4O6S and a molecular weight of 582.65 g/mol. Its IUPAC name is 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one;4-methylbenzenesulfonic acid
• PubChem CID: 146453995
• Molecular Formula: C29H31FN4O6S
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.19
• IUPAC Name: 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one;4-methylbenzenesulfonic acid
• SMILES: Cc1ccc(S(=O)(=O)O)cc1.NC/C(=C/F)COc1ccc2nc(NCc3ccc(N4CCCC4=O)cc3)oc2c1
• InChI: InChI=1S/C22H23FN4O3.C7H8O3S/c23-11-16(12-24)14-29-18-7-8-19-20(10-18)30-22(26-19)25-13-15-3-5-17(6-4-15)27-9-1-2-21(27)28;1-6-2-4-7(5-3-6)11(8,9)10/h3-8,10-11H,1-2,9,12-14,24H2,(H,25,26);2-5H,1H3,(H,8,9,10)/b16-11-
• InChIKey: IVADOTNQGIQZGJ-MWVRIADDSA-N
• XLogP: 5.00
• TPSA: 147.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one;4-methylbenzenesulfonic acid?

The IUPAC name of 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one;4-methylbenzenesulfonic acid (CID 146453995) is 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one;4-methylbenzenesulfonic acid.

What is the SMILES notation for 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one;4-methylbenzenesulfonic acid?

The canonical SMILES for 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NC/C(=C/F)COc1ccc2nc(NCc3ccc(N4CCCC4=O)cc3)oc2c1.

What is the InChIKey of 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one;4-methylbenzenesulfonic acid?

The InChIKey is IVADOTNQGIQZGJ-MWVRIADDSA-N. The full InChI is InChI=1S/C22H23FN4O3.C7H8O3S/c23-11-16(12-24)14-29-18-7-8-19-20(10-18)30-22(26-19)25-13-15-3-5-17(6-4-15)27-9-1-2-21(27)28;1-6-2-4-7(5-3-6)11(8,9)10/h3-8,10-11H,1-2,9,12-14,24H2,(H,25,26);2-5H,1H3,(H,8,9,10)/b16-11-;.

What are the key properties of 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one;4-methylbenzenesulfonic acid?

1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one;4-methylbenzenesulfonic acid has a molecular weight of 582.65 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 146453995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).