(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

C16H15FN4O3 — CID 171098160

IUPAC(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
SMILESO=C(O)[C@@H]1C[C@@H]2CNc3nnc(-c4cccc(F)c4O)cc3N2C1
InChIInChI=1S/C16H15FN4O3/c17-11-3-1-2-10(14(11)22)12-5-13-15(20-19-12)18-6-9-4-8(16(23)24)7-21(9)13/h1-3,5,8-9,22H,4,6-7H2,(H,18,20)(H,23,24)/t8-,9-/m1/s1
InChIKeyVAXVVNOQCWBANV-RKDXNWHRSA-N
MW330.32 g/mol
LogP1.69
Rot. Bonds2

About (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

(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 (PubChem CID 171098160) has the molecular formula C16H15FN4O3 and a molecular weight of 330.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171098160
Molecular FormulaC16H15FN4O3
Molecular Weight330.32 g/mol
Exact Mass330.11
IUPAC Name(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
SMILESO=C(O)[C@@H]1C[C@@H]2CNc3nnc(-c4cccc(F)c4O)cc3N2C1
InChIInChI=1S/C16H15FN4O3/c17-11-3-1-2-10(14(11)22)12-5-13-15(20-19-12)18-6-9-4-8(16(23)24)7-21(9)13/h1-3,5,8-9,22H,4,6-7H2,(H,18,20)(H,23,24)/t8-,9-/m1/s1
InChIKeyVAXVVNOQCWBANV-RKDXNWHRSA-N
XLogP1.69
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@@H]1C[C@@H]2CNc3nnc(-c4cccc(F)c4O)cc3N2C1.
What is the InChIKey of (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?
The InChIKey is VAXVVNOQCWBANV-RKDXNWHRSA-N. The full InChI is InChI=1S/C16H15FN4O3/c17-11-3-1-2-10(14(11)22)12-5-13-15(20-19-12)18-6-9-4-8(16(23)24)7-21(9)13/h1-3,5,8-9,22H,4,6-7H2,(H,18,20)(H,23,24)/t8-,9-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 330.32 g/mol, XLogP of 1.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171098160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).