(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

C17H16F3N5O3 — CID 170336948

IUPAC(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
SMILESO=C(O)N1CCN2c3cc(-c4cccc(F)c4O)nnc3NC[C@]2(C(F)F)C1
InChIInChI=1S/C17H16F3N5O3/c18-10-3-1-2-9(13(10)26)11-6-12-14(23-22-11)21-7-17(15(19)20)8-24(16(27)28)4-5-25(12)17/h1-3,6,15,26H,4-5,7-8H2,(H,21,23)(H,27,28)/t17-/m1/s1
InChIKeyJRUJIOSBUYFKHI-QGZVFWFLSA-N
MW395.34 g/mol
LogP2.22
Rot. Bonds2

About (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

(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 (PubChem CID 170336948) has the molecular formula C17H16F3N5O3 and a molecular weight of 395.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170336948
Molecular FormulaC17H16F3N5O3
Molecular Weight395.34 g/mol
Exact Mass395.12
IUPAC Name(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
SMILESO=C(O)N1CCN2c3cc(-c4cccc(F)c4O)nnc3NC[C@]2(C(F)F)C1
InChIInChI=1S/C17H16F3N5O3/c18-10-3-1-2-9(13(10)26)11-6-12-14(23-22-11)21-7-17(15(19)20)8-24(16(27)28)4-5-25(12)17/h1-3,6,15,26H,4-5,7-8H2,(H,21,23)(H,27,28)/t17-/m1/s1
InChIKeyJRUJIOSBUYFKHI-QGZVFWFLSA-N
XLogP2.22
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[(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
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
[(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
(3R)-3-[5-[4-[[(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]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170336864
2-[(4R,6R)-6-(difluoromethyl)-4-[(5-ethenyl-3,6-dimethyl-2-pyridinyl)oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
CID 171098292
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
6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbonitrile
CID 171098356
(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
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
methyl 6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoropyridine-3-carboxylate
CID 171098392
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)N1CCN2c3cc(-c4cccc(F)c4O)nnc3NC[C@]2(C(F)F)C1.
What is the InChIKey of (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?
The InChIKey is JRUJIOSBUYFKHI-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H16F3N5O3/c18-10-3-1-2-9(13(10)26)11-6-12-14(23-22-11)21-7-17(15(19)20)8-24(16(27)28)4-5-25(12)17/h1-3,6,15,26H,4-5,7-8H2,(H,21,23)(H,27,28)/t17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 395.34 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170336948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).