2-[[(4R,6S)-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]-5-(hydroxymethyl)pyridine-4-carbonitrile

C23H21FN6O3 — CID 171098141

IUPAC2-[[(4R,6S)-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]-5-(hydroxymethyl)pyridine-4-carbonitrile
SMILESC[C@]12CNc3nnc(-c4cccc(F)c4O)cc3N1C[C@H](Oc1cc(C#N)c(CO)cn1)C2
InChIInChI=1S/C23H21FN6O3/c1-23-7-15(33-20-5-13(8-25)14(11-31)9-26-20)10-30(23)19-6-18(28-29-22(19)27-12-23)16-3-2-4-17(24)21(16)32/h2-6,9,15,31-32H,7,10-12H2,1H3,(H,27,29)/t15-,23+/m1/s1
InChIKeyKYXTXAJPLLMYIA-CMJOXMDJSA-N
MW448.46 g/mol
LogP2.59
Rot. Bonds4

About 2-[[(4R,6S)-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]-5-(hydroxymethyl)pyridine-4-carbonitrile

2-[[(4R,6S)-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]-5-(hydroxymethyl)pyridine-4-carbonitrile (PubChem CID 171098141) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is 2-[[(4R,6S)-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]-5-(hydroxymethyl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[(4R,6S)-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]-5-(hydroxymethyl)pyridine-4-carbonitrile
PubChem CID171098141
Molecular FormulaC23H21FN6O3
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name2-[[(4R,6S)-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]-5-(hydroxymethyl)pyridine-4-carbonitrile
SMILESC[C@]12CNc3nnc(-c4cccc(F)c4O)cc3N1C[C@H](Oc1cc(C#N)c(CO)cn1)C2
InChIInChI=1S/C23H21FN6O3/c1-23-7-15(33-20-5-13(8-25)14(11-31)9-26-20)10-30(23)19-6-18(28-29-22(19)27-12-23)16-3-2-4-17(24)21(16)32/h2-6,9,15,31-32H,7,10-12H2,1H3,(H,27,29)/t15-,23+/m1/s1
InChIKeyKYXTXAJPLLMYIA-CMJOXMDJSA-N
XLogP2.59
TPSA127.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[(4R,6S)-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]-5-(hydroxymethyl)pyridine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R,6S)-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]-5-(hydroxymethyl)pyridine-4-carbonitrile?
The IUPAC name of 2-[[(4R,6S)-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]-5-(hydroxymethyl)pyridine-4-carbonitrile (CID 171098141) is 2-[[(4R,6S)-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]-5-(hydroxymethyl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[(4R,6S)-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]-5-(hydroxymethyl)pyridine-4-carbonitrile?
The canonical SMILES for 2-[[(4R,6S)-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]-5-(hydroxymethyl)pyridine-4-carbonitrile is C[C@]12CNc3nnc(-c4cccc(F)c4O)cc3N1C[C@H](Oc1cc(C#N)c(CO)cn1)C2.
What is the InChIKey of 2-[[(4R,6S)-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]-5-(hydroxymethyl)pyridine-4-carbonitrile?
The InChIKey is KYXTXAJPLLMYIA-CMJOXMDJSA-N. The full InChI is InChI=1S/C23H21FN6O3/c1-23-7-15(33-20-5-13(8-25)14(11-31)9-26-20)10-30(23)19-6-18(28-29-22(19)27-12-23)16-3-2-4-17(24)21(16)32/h2-6,9,15,31-32H,7,10-12H2,1H3,(H,27,29)/t15-,23+/m1/s1.
What are the key properties of 2-[[(4R,6S)-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]-5-(hydroxymethyl)pyridine-4-carbonitrile?
2-[[(4R,6S)-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]-5-(hydroxymethyl)pyridine-4-carbonitrile has a molecular weight of 448.46 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R,6S)-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]-5-(hydroxymethyl)pyridine-4-carbonitrile is sourced from PubChem (CID 171098141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).