methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate

C53H40F2N4O8 — CID 159999123

IUPACmethyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate
SMILESCOC(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.COC(=O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C33H25FN2O4.C20H15FN2O4/c1-39-33(38)27-25-13-8-18-35-29(25)31(40-30(22-9-4-2-5-10-22)23-11-6-3-7-12-23)28-26(27)20-36(32(28)37)19-21-14-16-24(34)17-15-21;1-27-20(26)15-13-3-2-8-22-17(13)18(24)16-14(15)10-23(19(16)25)9-11-4-6-12(21)7-5-11/h2-18,30H,19-20H2,1H3;2-8,24H,9-10H2,1H3
InChIKeyOHXZEIRYWRNYRK-UHFFFAOYSA-N
MW898.92 g/mol
LogP9.51
Rot. Bonds10

About methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate

methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate (PubChem CID 159999123) has the molecular formula C53H40F2N4O8 and a molecular weight of 898.92 g/mol. Its IUPAC name is methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate
PubChem CID159999123
Molecular FormulaC53H40F2N4O8
Molecular Weight898.92 g/mol
Exact Mass898.28
IUPAC Namemethyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate
SMILESCOC(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.COC(=O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C33H25FN2O4.C20H15FN2O4/c1-39-33(38)27-25-13-8-18-35-29(25)31(40-30(22-9-4-2-5-10-22)23-11-6-3-7-12-23)28-26(27)20-36(32(28)37)19-21-14-16-24(34)17-15-21;1-27-20(26)15-13-3-2-8-22-17(13)18(24)16-14(15)10-23(19(16)25)9-11-4-6-12(21)7-5-11/h2-18,30H,19-20H2,1H3;2-8,24H,9-10H2,1H3
InChIKeyOHXZEIRYWRNYRK-UHFFFAOYSA-N
XLogP9.51
TPSA148.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.92
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate
CID 161009202
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 58652689
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylcarbamate
CID 159961673
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
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-methoxy-3-pyridinyl)-6H-pyrrolo[3,4-g]quinolin-8-one;7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(2-oxo-1H-pyridin-3-yl)-6H-pyrrolo[3,4-g]quinolin-8-one;methane
CID 158757334
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
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate;[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate
CID 160786243
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
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate;ethane
CID 142886119
2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]ethyl thiohypoiodite;ethane
CID 142886236
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(methylamino)-6H-pyrrolo[3,4-g]quinolin-8-one;N-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-1-chloro-N-methylmethanesulfonamide;1-chloro-N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;chloromethanesulfonyl chloride
CID 159748850
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid;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;ethyl (2S)-2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]propanoate
CID 90976273

Frequently Asked Questions

What is the IUPAC name of methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate?
The IUPAC name of methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate (CID 159999123) is methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate.
What is the SMILES notation for methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate?
The canonical SMILES for methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate is COC(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.COC(=O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate?
The InChIKey is OHXZEIRYWRNYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN2O4.C20H15FN2O4/c1-39-33(38)27-25-13-8-18-35-29(25)31(40-30(22-9-4-2-5-10-22)23-11-6-3-7-12-23)28-26(27)20-36(32(28)37)19-21-14-16-24(34)17-15-21;1-27-20(26)15-13-3-2-8-22-17(13)18(24)16-14(15)10-23(19(16)25)9-11-4-6-12(21)7-5-11/h2-18,30H,19-20H2,1H3;2-8,24H,9-10H2,1H3.
What are the key properties of methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate?
methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate has a molecular weight of 898.92 g/mol, XLogP of 9.51, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate;methyl 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate is sourced from PubChem (CID 159999123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).