2-[4-[12-(4-fluorophenyl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]pyrrolidine-1-carboxylic acid

C27H23FN4O3 — CID 136626535

IUPAC2-[4-[12-(4-fluorophenyl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1c1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H23FN4O3/c28-18-12-10-16(11-13-18)22-24(29-20-4-1-3-19-23(20)25(22)30-31-26(19)33)17-8-6-15(7-9-17)21-5-2-14-32(21)27(34)35/h1,3-4,6-13,21-22,24,29H,2,5,14H2,(H,31,33)(H,34,35)
InChIKeySMFRRYQQTWNPFM-UHFFFAOYSA-N
MW470.50 g/mol
LogP5.18
Rot. Bonds3

About 2-[4-[12-(4-fluorophenyl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]pyrrolidine-1-carboxylic acid

2-[4-[12-(4-fluorophenyl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]pyrrolidine-1-carboxylic acid (PubChem CID 136626535) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-[4-[12-(4-fluorophenyl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[12-(4-fluorophenyl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]pyrrolidine-1-carboxylic acid
PubChem CID136626535
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Name2-[4-[12-(4-fluorophenyl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1c1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H23FN4O3/c28-18-12-10-16(11-13-18)22-24(29-20-4-1-3-19-23(20)25(22)30-31-26(19)33)17-8-6-15(7-9-17)21-5-2-14-32(21)27(34)35/h1,3-4,6-13,21-22,24,29H,2,5,14H2,(H,31,33)(H,34,35)
InChIKeySMFRRYQQTWNPFM-UHFFFAOYSA-N
XLogP5.18
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[12-(4-fluorophenyl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]pyrrolidine-1-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 2-[4-[12-(4-fluorophenyl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[4-[12-(4-fluorophenyl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]pyrrolidine-1-carboxylic acid (CID 136626535) is 2-[4-[12-(4-fluorophenyl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[4-[12-(4-fluorophenyl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[4-[12-(4-fluorophenyl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCCC1c1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-[12-(4-fluorophenyl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]pyrrolidine-1-carboxylic acid?
The InChIKey is SMFRRYQQTWNPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3/c28-18-12-10-16(11-13-18)22-24(29-20-4-1-3-19-23(20)25(22)30-31-26(19)33)17-8-6-15(7-9-17)21-5-2-14-32(21)27(34)35/h1,3-4,6-13,21-22,24,29H,2,5,14H2,(H,31,33)(H,34,35).
What are the key properties of 2-[4-[12-(4-fluorophenyl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]pyrrolidine-1-carboxylic acid?
2-[4-[12-(4-fluorophenyl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]pyrrolidine-1-carboxylic acid has a molecular weight of 470.50 g/mol, XLogP of 5.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-(4-fluorophenyl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 136626535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).