N,N-diethyl-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide

C23H22FN3O3 — CID 10476481

IUPACN,N-diethyl-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
SMILESCCN(CC)C(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C23H22FN3O3/c1-3-26(4-2)22(29)18-16-6-5-11-25-20(16)21(28)19-17(18)13-27(23(19)30)12-14-7-9-15(24)10-8-14/h5-11,28H,3-4,12-13H2,1-2H3
InChIKeyICEVCESLHPZUML-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.72
Rot. Bonds5

About N,N-diethyl-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide

N,N-diethyl-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (PubChem CID 10476481) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is N,N-diethyl-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
PubChem CID10476481
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC NameN,N-diethyl-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
SMILESCCN(CC)C(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C23H22FN3O3/c1-3-26(4-2)22(29)18-16-6-5-11-25-20(16)21(28)19-17(18)13-27(23(19)30)12-14-7-9-15(24)10-8-14/h5-11,28H,3-4,12-13H2,1-2H3
InChIKeyICEVCESLHPZUML-UHFFFAOYSA-N
XLogP3.72
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The IUPAC name of N,N-diethyl-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (CID 10476481) is N,N-diethyl-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.
What is the SMILES notation for N,N-diethyl-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The canonical SMILES for N,N-diethyl-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is CCN(CC)C(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of N,N-diethyl-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The InChIKey is ICEVCESLHPZUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-3-26(4-2)22(29)18-16-6-5-11-25-20(16)21(28)19-17(18)13-27(23(19)30)12-14-7-9-15(24)10-8-14/h5-11,28H,3-4,12-13H2,1-2H3.
What are the key properties of N,N-diethyl-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
N,N-diethyl-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is sourced from PubChem (CID 10476481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).