2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]acetamide

C21H18FN3O3 — CID 90690674

IUPAC2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]acetamide
SMILESCn1cc2c(CC(N)=O)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
InChIInChI=1S/C21H18FN3O3/c1-25-10-16-14(8-17(23)26)15-7-12(6-11-2-4-13(22)5-3-11)9-24-19(15)20(27)18(16)21(25)28/h2-5,7,9-10,27-28H,6,8H2,1H3,(H2,23,26)
InChIKeyBYHKHTCJELBGLW-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.90
Rot. Bonds4

About 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]acetamide

2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]acetamide (PubChem CID 90690674) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]acetamide
PubChem CID90690674
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]acetamide
SMILESCn1cc2c(CC(N)=O)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
InChIInChI=1S/C21H18FN3O3/c1-25-10-16-14(8-17(23)26)15-7-12(6-11-2-4-13(22)5-3-11)9-24-19(15)20(27)18(16)21(25)28/h2-5,7,9-10,27-28H,6,8H2,1H3,(H2,23,26)
InChIKeyBYHKHTCJELBGLW-UHFFFAOYSA-N
XLogP2.90
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

5-(2,6-difluorophenyl)-7-(4-fluorobenzyl)-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8(7H)-one
CID 10409865
7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-N-(2-pyridylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 11744059
7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 16072870
N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-acetamide
CID 44446369
5-[(6-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145972499
5-[(5-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145975872
5-[(4-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145976969
N-[[8-hydroxy-7-(pyrrolidin-1-ylmethyl)quinolin-5-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 145965390
5-[(7-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145966841
2-(4-fluorophenyl)-N-[[8-hydroxy-7-(pyrrolidin-1-ylmethyl)quinolin-5-yl]methyl]acetamide
CID 145977543
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(piperidine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10002153
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-[(E)-2-phenylethenyl]pyrrolo[3,4-g]quinoline-6,8-dione
CID 10002452

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]acetamide?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]acetamide (CID 90690674) is 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]acetamide.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]acetamide?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]acetamide is Cn1cc2c(CC(N)=O)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]acetamide?
The InChIKey is BYHKHTCJELBGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-25-10-16-14(8-17(23)26)15-7-12(6-11-2-4-13(22)5-3-11)9-24-19(15)20(27)18(16)21(25)28/h2-5,7,9-10,27-28H,6,8H2,1H3,(H2,23,26).
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]acetamide?
2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]acetamide has a molecular weight of 379.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]acetamide is sourced from PubChem (CID 90690674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).