[(3S,4R)-1-[2-[[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]amino]-2-oxoethyl]-4-fluoropyrrolidin-3-yl]carbamic acid

C24H22ClFN4O6 — CID 174225121

About [(3S,4R)-1-[2-[[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]amino]-2-oxoethyl]-4-fluoropyrrolidin-3-yl]carbamic acid

[(3S,4R)-1-[2-[[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]amino]-2-oxoethyl]-4-fluoropyrrolidin-3-yl]carbamic acid (PubChem CID 174225121) has the molecular formula C24H22ClFN4O6 and a molecular weight of 516.91 g/mol. Its IUPAC name is [(3S,4R)-1-[2-[[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]amino]-2-oxoethyl]-4-fluoropyrrolidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3S,4R)-1-[2-[[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]amino]-2-oxoethyl]-4-fluoropyrrolidin-3-yl]carbamic acid
• PubChem CID: 174225121
• Molecular Formula: C24H22ClFN4O6
• Molecular Weight: 516.91 g/mol
• Exact Mass: 516.12
• IUPAC Name: [(3S,4R)-1-[2-[[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]amino]-2-oxoethyl]-4-fluoropyrrolidin-3-yl]carbamic acid
• SMILES: O=C(O)N[C@H]1CN(CC(=O)NC(c2ccc3c(c2)OCO3)c2cc(Cl)c3cccnc3c2O)C[C@H]1F
• InChI: InChI=1S/C24H22ClFN4O6/c25-15-7-14(23(32)22-13(15)2-1-5-27-22)21(12-3-4-18-19(6-12)36-11-35-18)29-20(31)10-30-8-16(26)17(9-30)28-24(33)34/h1-7,16-17,21,28,32H,8-11H2,(H,29,31)(H,33,34)/t16-,17+,21?/m1/s1
• InChIKey: YKHAMFAMTDKYCW-LXMSXWCSSA-N
• XLogP: 2.82
• TPSA: 133.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.91
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[2-[[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]amino]-2-oxoethyl]-4-fluoropyrrolidin-3-yl]carbamic acid?

The IUPAC name of [(3S,4R)-1-[2-[[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]amino]-2-oxoethyl]-4-fluoropyrrolidin-3-yl]carbamic acid (CID 174225121) is [(3S,4R)-1-[2-[[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]amino]-2-oxoethyl]-4-fluoropyrrolidin-3-yl]carbamic acid.

What is the SMILES notation for [(3S,4R)-1-[2-[[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]amino]-2-oxoethyl]-4-fluoropyrrolidin-3-yl]carbamic acid?

The canonical SMILES for [(3S,4R)-1-[2-[[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]amino]-2-oxoethyl]-4-fluoropyrrolidin-3-yl]carbamic acid is O=C(O)N[C@H]1CN(CC(=O)NC(c2ccc3c(c2)OCO3)c2cc(Cl)c3cccnc3c2O)C[C@H]1F.

What is the InChIKey of [(3S,4R)-1-[2-[[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]amino]-2-oxoethyl]-4-fluoropyrrolidin-3-yl]carbamic acid?

The InChIKey is YKHAMFAMTDKYCW-LXMSXWCSSA-N. The full InChI is InChI=1S/C24H22ClFN4O6/c25-15-7-14(23(32)22-13(15)2-1-5-27-22)21(12-3-4-18-19(6-12)36-11-35-18)29-20(31)10-30-8-16(26)17(9-30)28-24(33)34/h1-7,16-17,21,28,32H,8-11H2,(H,29,31)(H,33,34)/t16-,17+,21?/m1/s1.

What are the key properties of [(3S,4R)-1-[2-[[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]amino]-2-oxoethyl]-4-fluoropyrrolidin-3-yl]carbamic acid?

[(3S,4R)-1-[2-[[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]amino]-2-oxoethyl]-4-fluoropyrrolidin-3-yl]carbamic acid has a molecular weight of 516.91 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-1-[2-[[1,3-benzodioxol-5-yl-(5-chloro-8-hydroxyquinolin-7-yl)methyl]amino]-2-oxoethyl]-4-fluoropyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 174225121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).