methyl 3-[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]methyl]benzoate

C28H22FN3O5 — CID 58652776

IUPACmethyl 3-[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)c1
InChIInChI=1S/C28H22FN3O5/c1-37-28(36)18-5-2-4-17(12-18)13-31-26(34)22-20-6-3-11-30-24(20)25(33)23-21(22)15-32(27(23)35)14-16-7-9-19(29)10-8-16/h2-12,33H,13-15H2,1H3,(H,31,34)
InChIKeyHGPBSVJZLQCKPT-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.95
Rot. Bonds6

About methyl 3-[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]methyl]benzoate

methyl 3-[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]methyl]benzoate (PubChem CID 58652776) has the molecular formula C28H22FN3O5 and a molecular weight of 499.50 g/mol. Its IUPAC name is methyl 3-[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]methyl]benzoate
PubChem CID58652776
Molecular FormulaC28H22FN3O5
Molecular Weight499.50 g/mol
Exact Mass499.15
IUPAC Namemethyl 3-[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNC(=O)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)c1
InChIInChI=1S/C28H22FN3O5/c1-37-28(36)18-5-2-4-17(12-18)13-31-26(34)22-20-6-3-11-30-24(20)25(33)23-21(22)15-32(27(23)35)14-16-7-9-19(29)10-8-16/h2-12,33H,13-15H2,1H3,(H,31,34)
InChIKeyHGPBSVJZLQCKPT-UHFFFAOYSA-N
XLogP3.95
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]methyl]benzoate (CID 58652776) is methyl 3-[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]methyl]benzoate is COC(=O)c1cccc(CNC(=O)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)c1.
What is the InChIKey of methyl 3-[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]methyl]benzoate?
The InChIKey is HGPBSVJZLQCKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O5/c1-37-28(36)18-5-2-4-17(12-18)13-31-26(34)22-20-6-3-11-30-24(20)25(33)23-21(22)15-32(27(23)35)14-16-7-9-19(29)10-8-16/h2-12,33H,13-15H2,1H3,(H,31,34).
What are the key properties of methyl 3-[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]methyl]benzoate?
methyl 3-[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]methyl]benzoate has a molecular weight of 499.50 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 58652776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).