(10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid

C12H10ClF2N5O5 — CID 170336873

IUPAC(10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid
SMILESO=C(O)N1CCN2c3cc(Cl)nnc3N(C(=O)O)C(=O)[C@]2(C(F)F)C1
InChIInChI=1S/C12H10ClF2N5O5/c13-6-3-5-7(17-16-6)20(11(24)25)9(21)12(8(14)15)4-18(10(22)23)1-2-19(5)12/h3,8H,1-2,4H2,(H,22,23)(H,24,25)/t12-/m1/s1
InChIKeyZOWLJWAOGRZQJW-GFCCVEGCSA-N
MW377.69 g/mol
LogP0.96
Rot. Bonds1

About (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid

(10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid (PubChem CID 170336873) has the molecular formula C12H10ClF2N5O5 and a molecular weight of 377.69 g/mol. Its IUPAC name is (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid.

Molecular Properties

Compound Name(10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid
PubChem CID170336873
Molecular FormulaC12H10ClF2N5O5
Molecular Weight377.69 g/mol
Exact Mass377.03
IUPAC Name(10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid
SMILESO=C(O)N1CCN2c3cc(Cl)nnc3N(C(=O)O)C(=O)[C@]2(C(F)F)C1
InChIInChI=1S/C12H10ClF2N5O5/c13-6-3-5-7(17-16-6)20(11(24)25)9(21)12(8(14)15)4-18(10(22)23)1-2-19(5)12/h3,8H,1-2,4H2,(H,22,23)(H,24,25)/t12-/m1/s1
InChIKeyZOWLJWAOGRZQJW-GFCCVEGCSA-N
XLogP0.96
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.69
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic 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 (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid?
The IUPAC name of (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid (CID 170336873) is (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid.
What is the SMILES notation for (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid?
The canonical SMILES for (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid is O=C(O)N1CCN2c3cc(Cl)nnc3N(C(=O)O)C(=O)[C@]2(C(F)F)C1.
What is the InChIKey of (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid?
The InChIKey is ZOWLJWAOGRZQJW-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H10ClF2N5O5/c13-6-3-5-7(17-16-6)20(11(24)25)9(21)12(8(14)15)4-18(10(22)23)1-2-19(5)12/h3,8H,1-2,4H2,(H,22,23)(H,24,25)/t12-/m1/s1.
What are the key properties of (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid?
(10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid has a molecular weight of 377.69 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-4-chloro-10-(difluoromethyl)-9-oxo-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid is sourced from PubChem (CID 170336873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).