[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-amino-2-oxoethyl)piperazine-1-carboxylate

C25H24FN5O5 — CID 10413370

IUPAC[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-amino-2-oxoethyl)piperazine-1-carboxylate
SMILESNC(=O)CN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C25H24FN5O5/c26-16-5-3-15(4-6-16)12-31-13-18-20(24(31)34)22(33)21-17(2-1-7-28-21)23(18)36-25(35)30-10-8-29(9-11-30)14-19(27)32/h1-7,33H,8-14H2,(H2,27,32)
InChIKeyDSGKEDVTKJJIJB-UHFFFAOYSA-N
MW493.50 g/mol
LogP1.84
Rot. Bonds5

About [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-amino-2-oxoethyl)piperazine-1-carboxylate

[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-amino-2-oxoethyl)piperazine-1-carboxylate (PubChem CID 10413370) has the molecular formula C25H24FN5O5 and a molecular weight of 493.50 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-amino-2-oxoethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-amino-2-oxoethyl)piperazine-1-carboxylate
PubChem CID10413370
Molecular FormulaC25H24FN5O5
Molecular Weight493.50 g/mol
Exact Mass493.18
IUPAC Name[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-amino-2-oxoethyl)piperazine-1-carboxylate
SMILESNC(=O)CN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C25H24FN5O5/c26-16-5-3-15(4-6-16)12-31-13-18-20(24(31)34)22(33)21-17(2-1-7-28-21)23(18)36-25(35)30-10-8-29(9-11-30)14-19(27)32/h1-7,33H,8-14H2,(H2,27,32)
InChIKeyDSGKEDVTKJJIJB-UHFFFAOYSA-N
XLogP1.84
TPSA129.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-amino-2-oxoethyl)piperazine-1-carboxylate?
The IUPAC name of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-amino-2-oxoethyl)piperazine-1-carboxylate (CID 10413370) is [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-amino-2-oxoethyl)piperazine-1-carboxylate.
What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-amino-2-oxoethyl)piperazine-1-carboxylate?
The canonical SMILES for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-amino-2-oxoethyl)piperazine-1-carboxylate is NC(=O)CN1CCN(C(=O)Oc2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1.
What is the InChIKey of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-amino-2-oxoethyl)piperazine-1-carboxylate?
The InChIKey is DSGKEDVTKJJIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O5/c26-16-5-3-15(4-6-16)12-31-13-18-20(24(31)34)22(33)21-17(2-1-7-28-21)23(18)36-25(35)30-10-8-29(9-11-30)14-19(27)32/h1-7,33H,8-14H2,(H2,27,32).
What are the key properties of [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-amino-2-oxoethyl)piperazine-1-carboxylate?
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-amino-2-oxoethyl)piperazine-1-carboxylate has a molecular weight of 493.50 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-amino-2-oxoethyl)piperazine-1-carboxylate is sourced from PubChem (CID 10413370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).