(7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid

C22H17F3N4O4 — CID 138678947

IUPAC(7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
SMILESCN1C(=O)[C@H]2CN(C(=O)O)CCN2c2c1cnc1c(F)c(-c3c(O)cccc3F)c(F)cc21
InChIInChI=1S/C22H17F3N4O4/c1-27-13-8-26-19-10(20(13)29-6-5-28(22(32)33)9-14(29)21(27)31)7-12(24)17(18(19)25)16-11(23)3-2-4-15(16)30/h2-4,7-8,14,30H,5-6,9H2,1H3,(H,32,33)/t14-/m1/s1
InChIKeyMIDYAVGQOWRACT-CQSZACIVSA-N
MW458.40 g/mol
LogP3.17
Rot. Bonds1

About (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid

(7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid (PubChem CID 138678947) has the molecular formula C22H17F3N4O4 and a molecular weight of 458.40 g/mol. Its IUPAC name is (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name(7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
PubChem CID138678947
Molecular FormulaC22H17F3N4O4
Molecular Weight458.40 g/mol
Exact Mass458.12
IUPAC Name(7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
SMILESCN1C(=O)[C@H]2CN(C(=O)O)CCN2c2c1cnc1c(F)c(-c3c(O)cccc3F)c(F)cc21
InChIInChI=1S/C22H17F3N4O4/c1-27-13-8-26-19-10(20(13)29-6-5-28(22(32)33)9-14(29)21(27)31)7-12(24)17(18(19)25)16-11(23)3-2-4-15(16)30/h2-4,7-8,14,30H,5-6,9H2,1H3,(H,32,33)/t14-/m1/s1
InChIKeyMIDYAVGQOWRACT-CQSZACIVSA-N
XLogP3.17
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-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 (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The IUPAC name of (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid (CID 138678947) is (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid.
What is the SMILES notation for (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The canonical SMILES for (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid is CN1C(=O)[C@H]2CN(C(=O)O)CCN2c2c1cnc1c(F)c(-c3c(O)cccc3F)c(F)cc21.
What is the InChIKey of (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
The InChIKey is MIDYAVGQOWRACT-CQSZACIVSA-N. The full InChI is InChI=1S/C22H17F3N4O4/c1-27-13-8-26-19-10(20(13)29-6-5-28(22(32)33)9-14(29)21(27)31)7-12(24)17(18(19)25)16-11(23)3-2-4-15(16)30/h2-4,7-8,14,30H,5-6,9H2,1H3,(H,32,33)/t14-/m1/s1.
What are the key properties of (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid?
(7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid has a molecular weight of 458.40 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid is sourced from PubChem (CID 138678947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).