2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid

C22H15F3N4O5 — CID 140806579

IUPAC2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
SMILES[C-]#[N+]c1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3C(c1ccc(C(F)(F)F)cc1)CN2
InChIInChI=1S/C22H15F3N4O5/c1-26-12-6-13-18-14(7-12)27-8-15(10-2-4-11(5-3-10)22(23,24)25)29(18)21(34)17(19(13)32)20(33)28-9-16(30)31/h2-7,15,27,32H,8-9H2,(H,28,33)(H,30,31)
InChIKeyGWFKGYQDMQARRY-UHFFFAOYSA-N
MW472.38 g/mol
LogP3.11
Rot. Bonds4

About 2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid

2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid (PubChem CID 140806579) has the molecular formula C22H15F3N4O5 and a molecular weight of 472.38 g/mol. Its IUPAC name is 2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
PubChem CID140806579
Molecular FormulaC22H15F3N4O5
Molecular Weight472.38 g/mol
Exact Mass472.10
IUPAC Name2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
SMILES[C-]#[N+]c1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3C(c1ccc(C(F)(F)F)cc1)CN2
InChIInChI=1S/C22H15F3N4O5/c1-26-12-6-13-18-14(7-12)27-8-15(10-2-4-11(5-3-10)22(23,24)25)29(18)21(34)17(19(13)32)20(33)28-9-16(30)31/h2-7,15,27,32H,8-9H2,(H,28,33)(H,30,31)
InChIKeyGWFKGYQDMQARRY-UHFFFAOYSA-N
XLogP3.11
TPSA125.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic 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-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid (CID 140806579) is 2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid is [C-]#[N+]c1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3C(c1ccc(C(F)(F)F)cc1)CN2.
What is the InChIKey of 2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The InChIKey is GWFKGYQDMQARRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O5/c1-26-12-6-13-18-14(7-12)27-8-15(10-2-4-11(5-3-10)22(23,24)25)29(18)21(34)17(19(13)32)20(33)28-9-16(30)31/h2-7,15,27,32H,8-9H2,(H,28,33)(H,30,31).
What are the key properties of 2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid has a molecular weight of 472.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-hydroxy-7-isocyano-12-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid is sourced from PubChem (CID 140806579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).