3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one

C24H27FN4O3 — CID 89364107

IUPAC3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESCNCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(OC1CCCCO1)C3=O
InChIInChI=1S/C24H27FN4O3/c1-26-12-17-15-28(14-16-5-7-18(25)8-6-16)20-13-27-23-19(22(17)20)9-10-29(24(23)30)32-21-4-2-3-11-31-21/h5-8,13,15,21,26H,2-4,9-12,14H2,1H3
InChIKeyWJMFQZFVZOUHDU-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.40
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one

3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (PubChem CID 89364107) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
PubChem CID89364107
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESCNCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(OC1CCCCO1)C3=O
InChIInChI=1S/C24H27FN4O3/c1-26-12-17-15-28(14-16-5-7-18(25)8-6-16)20-13-27-23-19(22(17)20)9-10-29(24(23)30)32-21-4-2-3-11-31-21/h5-8,13,15,21,26H,2-4,9-12,14H2,1H3
InChIKeyWJMFQZFVZOUHDU-UHFFFAOYSA-N
XLogP3.40
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(methylaminomethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 143437771
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[(oxan-4-ylamino)methyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869212
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(morpholin-4-ylmethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869250
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(hydroxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869228
1-[[cyclopropylmethyl(methyl)amino]methyl]-3-[(4-fluorophenyl)methyl]-7-hydroxy-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 53239073
1-bromo-3-[(4-fluorophenyl)methyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;3-[(4-fluorophenyl)methyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 158889917
3-[(4-fluorophenyl)methyl]-1-(2-pyridin-2-ylethoxymethyl)-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 53239075
1-[(dimethylamino)methyl]-3-[(4-fluorophenyl)methyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;1-ethoxybutane;1-(3-ethoxypropoxymethyl)-3-[(4-fluorophenyl)methyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;methane
CID 159729995
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-[2-(2,2,2-trifluoroethylamino)ethyl]-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 58869242
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(3-morpholin-4-ylpropyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one;dihydrochloride
CID 53237942
3-[(4-fluorophenyl)methyl]-1-[3-(oxan-4-yloxy)prop-1-ynyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
CID 53236125
(2R)-1-[[3-[(4-fluorophenyl)methyl]-7-hydroxy-6-oxo-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-1-yl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 91431201

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (CID 89364107) is 3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is CNCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(OC1CCCCO1)C3=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The InChIKey is WJMFQZFVZOUHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-26-12-17-15-28(14-16-5-7-18(25)8-6-16)20-13-27-23-19(22(17)20)9-10-29(24(23)30)32-21-4-2-3-11-31-21/h5-8,13,15,21,26H,2-4,9-12,14H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one has a molecular weight of 438.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1-(methylaminomethyl)-7-(oxan-2-yloxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is sourced from PubChem (CID 89364107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).