[(3S)-8-fluoro-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-oxo-3H-pyrrolo[3,4-c]quinolin-3-yl] acetate

C26H18F2N2O4 — CID 139187349

IUPAC[(3S)-8-fluoro-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-oxo-3H-pyrrolo[3,4-c]quinolin-3-yl] acetate
SMILESCOc1ccc(N2C(=O)c3c(c(-c4ccc(F)cc4)nc4ccc(F)cc34)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C26H18F2N2O4/c1-14(31)34-26-23-22(25(32)30(26)18-8-10-19(33-2)11-9-18)20-13-17(28)7-12-21(20)29-24(23)15-3-5-16(27)6-4-15/h3-13,26H,1-2H3/t26-/m0/s1
InChIKeyHNYVFSCIELAYEY-SANMLTNESA-N
MW460.44 g/mol
LogP5.41
Rot. Bonds4

About [(3S)-8-fluoro-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-oxo-3H-pyrrolo[3,4-c]quinolin-3-yl] acetate

[(3S)-8-fluoro-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-oxo-3H-pyrrolo[3,4-c]quinolin-3-yl] acetate (PubChem CID 139187349) has the molecular formula C26H18F2N2O4 and a molecular weight of 460.44 g/mol. Its IUPAC name is [(3S)-8-fluoro-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-oxo-3H-pyrrolo[3,4-c]quinolin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-8-fluoro-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-oxo-3H-pyrrolo[3,4-c]quinolin-3-yl] acetate
PubChem CID139187349
Molecular FormulaC26H18F2N2O4
Molecular Weight460.44 g/mol
Exact Mass460.12
IUPAC Name[(3S)-8-fluoro-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-oxo-3H-pyrrolo[3,4-c]quinolin-3-yl] acetate
SMILESCOc1ccc(N2C(=O)c3c(c(-c4ccc(F)cc4)nc4ccc(F)cc34)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C26H18F2N2O4/c1-14(31)34-26-23-22(25(32)30(26)18-8-10-19(33-2)11-9-18)20-13-17(28)7-12-21(20)29-24(23)15-3-5-16(27)6-4-15/h3-13,26H,1-2H3/t26-/m0/s1
InChIKeyHNYVFSCIELAYEY-SANMLTNESA-N
XLogP5.41
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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4-(4-fluorophenyl)-3,5-bis(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 58045326
4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
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6-fluoro-4-(4-methoxyphenyl)-3-methylquinoline
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[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
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4-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 3729341
2,3-bis(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 95560580
8-fluoro-1-(4-methoxyphenyl)-3-(4-methylphenyl)pyrazolo[4,3-c]quinoline
CID 20953354
1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one
CID 127038794
6-methoxy-3-methyl-2-(4-methylphenyl)-4-phenylquinoline
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Frequently Asked Questions

What is the IUPAC name of [(3S)-8-fluoro-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-oxo-3H-pyrrolo[3,4-c]quinolin-3-yl] acetate?
The IUPAC name of [(3S)-8-fluoro-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-oxo-3H-pyrrolo[3,4-c]quinolin-3-yl] acetate (CID 139187349) is [(3S)-8-fluoro-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-oxo-3H-pyrrolo[3,4-c]quinolin-3-yl] acetate.
What is the SMILES notation for [(3S)-8-fluoro-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-oxo-3H-pyrrolo[3,4-c]quinolin-3-yl] acetate?
The canonical SMILES for [(3S)-8-fluoro-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-oxo-3H-pyrrolo[3,4-c]quinolin-3-yl] acetate is COc1ccc(N2C(=O)c3c(c(-c4ccc(F)cc4)nc4ccc(F)cc34)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(3S)-8-fluoro-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-oxo-3H-pyrrolo[3,4-c]quinolin-3-yl] acetate?
The InChIKey is HNYVFSCIELAYEY-SANMLTNESA-N. The full InChI is InChI=1S/C26H18F2N2O4/c1-14(31)34-26-23-22(25(32)30(26)18-8-10-19(33-2)11-9-18)20-13-17(28)7-12-21(20)29-24(23)15-3-5-16(27)6-4-15/h3-13,26H,1-2H3/t26-/m0/s1.
What are the key properties of [(3S)-8-fluoro-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-oxo-3H-pyrrolo[3,4-c]quinolin-3-yl] acetate?
[(3S)-8-fluoro-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-oxo-3H-pyrrolo[3,4-c]quinolin-3-yl] acetate has a molecular weight of 460.44 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-8-fluoro-4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-oxo-3H-pyrrolo[3,4-c]quinolin-3-yl] acetate is sourced from PubChem (CID 139187349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).