3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one

C28H25FN2O4 — CID 58000129

IUPAC3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCOc1ccc(COc2c3c(c(OC)c4cc(Cc5ccc(F)cc5)cnc24)CN(C)C3=O)cc1
InChIInChI=1S/C28H25FN2O4/c1-31-15-23-24(28(31)32)27(35-16-18-6-10-21(33-2)11-7-18)25-22(26(23)34-3)13-19(14-30-25)12-17-4-8-20(29)9-5-17/h4-11,13-14H,12,15-16H2,1-3H3
InChIKeyZXWWWBSSFPHSEF-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.15
Rot. Bonds7

About 3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one

3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 58000129) has the molecular formula C28H25FN2O4 and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID58000129
Molecular FormulaC28H25FN2O4
Molecular Weight472.52 g/mol
Exact Mass472.18
IUPAC Name3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCOc1ccc(COc2c3c(c(OC)c4cc(Cc5ccc(F)cc5)cnc24)CN(C)C3=O)cc1
InChIInChI=1S/C28H25FN2O4/c1-31-15-23-24(28(31)32)27(35-16-18-6-10-21(33-2)11-7-18)25-22(26(23)34-3)13-19(14-30-25)12-17-4-8-20(29)9-5-17/h4-11,13-14H,12,15-16H2,1-3H3
InChIKeyZXWWWBSSFPHSEF-UHFFFAOYSA-N
XLogP5.15
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one (CID 58000129) is 3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one is COc1ccc(COc2c3c(c(OC)c4cc(Cc5ccc(F)cc5)cnc24)CN(C)C3=O)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is ZXWWWBSSFPHSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O4/c1-31-15-23-24(28(31)32)27(35-16-18-6-10-21(33-2)11-7-18)25-22(26(23)34-3)13-19(14-30-25)12-17-4-8-20(29)9-5-17/h4-11,13-14H,12,15-16H2,1-3H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one?
3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 472.52 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 58000129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).