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

C25H27FN3O5P — CID 58928953

IUPACN-(diethoxyphosphorylmethyl)-7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
SMILESCCOP(=O)(CNC(=O)c1c2c(c(C)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)OCC
InChIInChI=1S/C25H27FN3O5P/c1-4-33-35(32,34-5-2)15-28-24(30)22-19-7-6-12-27-23(19)16(3)21-20(22)14-29(25(21)31)13-17-8-10-18(26)11-9-17/h6-12H,4-5,13-15H2,1-3H3,(H,28,30)
InChIKeyMCSYJGIINMGGAP-UHFFFAOYSA-N
MW499.48 g/mol
LogP4.79
Rot. Bonds9

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

N-(diethoxyphosphorylmethyl)-7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (PubChem CID 58928953) has the molecular formula C25H27FN3O5P and a molecular weight of 499.48 g/mol. Its IUPAC name is N-(diethoxyphosphorylmethyl)-7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-(diethoxyphosphorylmethyl)-7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
PubChem CID58928953
Molecular FormulaC25H27FN3O5P
Molecular Weight499.48 g/mol
Exact Mass499.17
IUPAC NameN-(diethoxyphosphorylmethyl)-7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
SMILESCCOP(=O)(CNC(=O)c1c2c(c(C)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)OCC
InChIInChI=1S/C25H27FN3O5P/c1-4-33-35(32,34-5-2)15-28-24(30)22-19-7-6-12-27-23(19)16(3)21-20(22)14-29(25(21)31)13-17-8-10-18(26)11-9-17/h6-12H,4-5,13-15H2,1-3H3,(H,28,30)
InChIKeyMCSYJGIINMGGAP-UHFFFAOYSA-N
XLogP4.79
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid
CID 159826261
5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58652595
ethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 58652691
ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate
CID 59688037
ethyl (2S)-2-[[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
CID 59688038
N-[(5-amino-2-pyridinyl)methyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 58652758
9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 58652922
7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 136654920
7-[(4-fluorophenyl)methyl]-5-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 142780121
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 58652689
[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl]phosphinic acid
CID 89335222
[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl]phosphinic acid
CID 11643060

Frequently Asked Questions

What is the IUPAC name of N-(diethoxyphosphorylmethyl)-7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The IUPAC name of N-(diethoxyphosphorylmethyl)-7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (CID 58928953) is N-(diethoxyphosphorylmethyl)-7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.
What is the SMILES notation for N-(diethoxyphosphorylmethyl)-7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The canonical SMILES for N-(diethoxyphosphorylmethyl)-7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is CCOP(=O)(CNC(=O)c1c2c(c(C)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)OCC.
What is the InChIKey of N-(diethoxyphosphorylmethyl)-7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The InChIKey is MCSYJGIINMGGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN3O5P/c1-4-33-35(32,34-5-2)15-28-24(30)22-19-7-6-12-27-23(19)16(3)21-20(22)14-29(25(21)31)13-17-8-10-18(26)11-9-17/h6-12H,4-5,13-15H2,1-3H3,(H,28,30).
What are the key properties of N-(diethoxyphosphorylmethyl)-7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
N-(diethoxyphosphorylmethyl)-7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide has a molecular weight of 499.48 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diethoxyphosphorylmethyl)-7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is sourced from PubChem (CID 58928953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).