4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid

C18H18FN5O5 — CID 170336887

IUPAC4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid
SMILESCOCC12CN(C(=O)O)CCN1c1cc(-c3cccc(F)c3O)nnc1NC2=O
InChIInChI=1S/C18H18FN5O5/c1-29-9-18-8-23(17(27)28)5-6-24(18)13-7-12(21-22-15(13)20-16(18)26)10-3-2-4-11(19)14(10)25/h2-4,7,25H,5-6,8-9H2,1H3,(H,27,28)(H,20,22,26)
InChIKeyMPJHCYZQAWXVRC-UHFFFAOYSA-N
MW403.37 g/mol
LogP1.13
Rot. Bonds3

About 4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid

4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid (PubChem CID 170336887) has the molecular formula C18H18FN5O5 and a molecular weight of 403.37 g/mol. Its IUPAC name is 4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid
PubChem CID170336887
Molecular FormulaC18H18FN5O5
Molecular Weight403.37 g/mol
Exact Mass403.13
IUPAC Name4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid
SMILESCOCC12CN(C(=O)O)CCN1c1cc(-c3cccc(F)c3O)nnc1NC2=O
InChIInChI=1S/C18H18FN5O5/c1-29-9-18-8-23(17(27)28)5-6-24(18)13-7-12(21-22-15(13)20-16(18)26)10-3-2-4-11(19)14(10)25/h2-4,7,25H,5-6,8-9H2,1H3,(H,27,28)(H,20,22,26)
InChIKeyMPJHCYZQAWXVRC-UHFFFAOYSA-N
XLogP1.13
TPSA128.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
CID 170336871
(10R)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid
CID 170336948
tert-butyl 4-(3-fluoro-2-methoxyphenyl)-10-(fluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
CID 170330113
[(2R,6S)-1-[(10S)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-2,6-dimethylpiperidin-4-yl]methyl benzoate
CID 170336914
[(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone
CID 170336918
2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol
CID 170336854
[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone
CID 170336776
5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde
CID 171098206
(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carboxylic acid
CID 171098160
2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
CID 171098418
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
CID 170331191
ethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate
CID 174322607

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid?
The IUPAC name of 4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid (CID 170336887) is 4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid.
What is the SMILES notation for 4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid?
The canonical SMILES for 4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid is COCC12CN(C(=O)O)CCN1c1cc(-c3cccc(F)c3O)nnc1NC2=O.
What is the InChIKey of 4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid?
The InChIKey is MPJHCYZQAWXVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O5/c1-29-9-18-8-23(17(27)28)5-6-24(18)13-7-12(21-22-15(13)20-16(18)26)10-3-2-4-11(19)14(10)25/h2-4,7,25H,5-6,8-9H2,1H3,(H,27,28)(H,20,22,26).
What are the key properties of 4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid?
4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid has a molecular weight of 403.37 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid is sourced from PubChem (CID 170336887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).