3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-propan-2-yloxyethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one

C23H26FN3O4 — CID 53239511

IUPAC3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-propan-2-yloxyethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESCC(C)OCCOCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O
InChIInChI=1S/C23H26FN3O4/c1-15(2)31-10-9-30-14-17-13-26(12-16-3-5-18(24)6-4-16)20-11-25-22-19(21(17)20)7-8-27(29)23(22)28/h3-6,11,13,15,29H,7-10,12,14H2,1-2H3
InChIKeyFCHSJEMBRXZTCZ-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.55
Rot. Bonds8

About 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-propan-2-yloxyethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one

3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-propan-2-yloxyethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (PubChem CID 53239511) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-propan-2-yloxyethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-propan-2-yloxyethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
PubChem CID53239511
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-propan-2-yloxyethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
SMILESCC(C)OCCOCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O
InChIInChI=1S/C23H26FN3O4/c1-15(2)31-10-9-30-14-17-13-26(12-16-3-5-18(24)6-4-16)20-11-25-22-19(21(17)20)7-8-27(29)23(22)28/h3-6,11,13,15,29H,7-10,12,14H2,1-2H3
InChIKeyFCHSJEMBRXZTCZ-UHFFFAOYSA-N
XLogP3.55
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-propan-2-yloxyethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-propan-2-yloxyethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (CID 53239511) is 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-propan-2-yloxyethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-propan-2-yloxyethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-propan-2-yloxyethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is CC(C)OCCOCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-propan-2-yloxyethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
The InChIKey is FCHSJEMBRXZTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-15(2)31-10-9-30-14-17-13-26(12-16-3-5-18(24)6-4-16)20-11-25-22-19(21(17)20)7-8-27(29)23(22)28/h3-6,11,13,15,29H,7-10,12,14H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-propan-2-yloxyethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?
3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-propan-2-yloxyethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one has a molecular weight of 427.48 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-7-hydroxy-1-(2-propan-2-yloxyethoxymethyl)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is sourced from PubChem (CID 53239511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).