2-[[10-hydroxy-7-isocyano-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid

C23H17F3N4O5 — CID 140806581

IUPAC2-[[10-hydroxy-7-isocyano-4-methyl-12-oxo-3-[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)n3CC(c1ccc(C(F)(F)F)cc1)N2C
InChIInChI=1S/C23H17F3N4O5/c1-27-13-7-14-19-15(8-13)29(2)16(11-3-5-12(6-4-11)23(24,25)26)10-30(19)22(35)18(20(14)33)21(34)28-9-17(31)32/h3-8,16,33H,9-10H2,2H3,(H,28,34)(H,31,32)
InChIKeyZDSYWIMYNMDEFM-UHFFFAOYSA-N
MW486.41 g/mol
LogP3.28
Rot. Bonds4

About 2-[[10-hydroxy-7-isocyano-4-methyl-12-oxo-3-[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-4-methyl-12-oxo-3-[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 140806581) has the molecular formula C23H17F3N4O5 and a molecular weight of 486.41 g/mol. Its IUPAC name is 2-[[10-hydroxy-7-isocyano-4-methyl-12-oxo-3-[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-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
PubChem CID140806581
Molecular FormulaC23H17F3N4O5
Molecular Weight486.41 g/mol
Exact Mass486.12
IUPAC Name2-[[10-hydroxy-7-isocyano-4-methyl-12-oxo-3-[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)n3CC(c1ccc(C(F)(F)F)cc1)N2C
InChIInChI=1S/C23H17F3N4O5/c1-27-13-7-14-19-15(8-13)29(2)16(11-3-5-12(6-4-11)23(24,25)26)10-30(19)22(35)18(20(14)33)21(34)28-9-17(31)32/h3-8,16,33H,9-10H2,2H3,(H,28,34)(H,31,32)
InChIKeyZDSYWIMYNMDEFM-UHFFFAOYSA-N
XLogP3.28
TPSA116.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[10-hydroxy-7-isocyano-4-methyl-12-oxo-3-[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-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid (CID 140806581) is 2-[[10-hydroxy-7-isocyano-4-methyl-12-oxo-3-[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-4-methyl-12-oxo-3-[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-4-methyl-12-oxo-3-[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)n3CC(c1ccc(C(F)(F)F)cc1)N2C.
What is the InChIKey of 2-[[10-hydroxy-7-isocyano-4-methyl-12-oxo-3-[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 ZDSYWIMYNMDEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O5/c1-27-13-7-14-19-15(8-13)29(2)16(11-3-5-12(6-4-11)23(24,25)26)10-30(19)22(35)18(20(14)33)21(34)28-9-17(31)32/h3-8,16,33H,9-10H2,2H3,(H,28,34)(H,31,32).
What are the key properties of 2-[[10-hydroxy-7-isocyano-4-methyl-12-oxo-3-[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-4-methyl-12-oxo-3-[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 486.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-hydroxy-7-isocyano-4-methyl-12-oxo-3-[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 140806581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).