6-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylic acid

C23H22FN5O4 — CID 171098120

IUPAC6-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylic acid
SMILESCc1cc(O[C@H]2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@@]3(C)C2)ncc1C(=O)O
InChIInChI=1S/C23H22FN5O4/c1-12-6-19(25-9-15(12)22(31)32)33-13-8-23(2)11-26-21-18(29(23)10-13)7-17(27-28-21)14-4-3-5-16(24)20(14)30/h3-7,9,13,30H,8,10-11H2,1-2H3,(H,26,28)(H,31,32)/t13-,23-/m1/s1
InChIKeyKNLVCDKYMAOUER-JCQPUDPBSA-N
MW451.46 g/mol
LogP3.23
Rot. Bonds4

About 6-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylic acid

6-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylic acid (PubChem CID 171098120) has the molecular formula C23H22FN5O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is 6-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylic acid
PubChem CID171098120
Molecular FormulaC23H22FN5O4
Molecular Weight451.46 g/mol
Exact Mass451.17
IUPAC Name6-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylic acid
SMILESCc1cc(O[C@H]2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@@]3(C)C2)ncc1C(=O)O
InChIInChI=1S/C23H22FN5O4/c1-12-6-19(25-9-15(12)22(31)32)33-13-8-23(2)11-26-21-18(29(23)10-13)7-17(27-28-21)14-4-3-5-16(24)20(14)30/h3-7,9,13,30H,8,10-11H2,1-2H3,(H,26,28)(H,31,32)/t13-,23-/m1/s1
InChIKeyKNLVCDKYMAOUER-JCQPUDPBSA-N
XLogP3.23
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylic acid (CID 171098120) is 6-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylic acid is Cc1cc(O[C@H]2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@@]3(C)C2)ncc1C(=O)O.
What is the InChIKey of 6-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylic acid?
The InChIKey is KNLVCDKYMAOUER-JCQPUDPBSA-N. The full InChI is InChI=1S/C23H22FN5O4/c1-12-6-19(25-9-15(12)22(31)32)33-13-8-23(2)11-26-21-18(29(23)10-13)7-17(27-28-21)14-4-3-5-16(24)20(14)30/h3-7,9,13,30H,8,10-11H2,1-2H3,(H,26,28)(H,31,32)/t13-,23-/m1/s1.
What are the key properties of 6-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylic acid?
6-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylic acid has a molecular weight of 451.46 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-methyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 171098120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).