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

C23H16F3N3O6 — CID 121246804

IUPAC2-[[7-cyano-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
SMILESN#Cc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3C(Cc1ccc(C(F)(F)F)cc1)CO2
InChIInChI=1S/C23H16F3N3O6/c24-23(25,26)13-3-1-11(2-4-13)5-14-10-35-16-7-12(8-27)6-15-19(16)29(14)22(34)18(20(15)32)21(33)28-9-17(30)31/h1-4,6-7,14,32H,5,9-10H2,(H,28,33)(H,30,31)
InChIKeyBCWCAHJCNXAPRD-UHFFFAOYSA-N
MW487.39 g/mol
LogP2.59
Rot. Bonds5

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

2-[[7-cyano-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid (PubChem CID 121246804) has the molecular formula C23H16F3N3O6 and a molecular weight of 487.39 g/mol. Its IUPAC name is 2-[[7-cyano-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-cyano-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
PubChem CID121246804
Molecular FormulaC23H16F3N3O6
Molecular Weight487.39 g/mol
Exact Mass487.10
IUPAC Name2-[[7-cyano-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
SMILESN#Cc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3C(Cc1ccc(C(F)(F)F)cc1)CO2
InChIInChI=1S/C23H16F3N3O6/c24-23(25,26)13-3-1-11(2-4-13)5-14-10-35-16-7-12(8-27)6-15-19(16)29(14)22(34)18(20(15)32)21(33)28-9-17(30)31/h1-4,6-7,14,32H,5,9-10H2,(H,28,33)(H,30,31)
InChIKeyBCWCAHJCNXAPRD-UHFFFAOYSA-N
XLogP2.59
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[7-cyano-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[[10-hydroxy-7-methyl-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 130297326
tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 130297303
tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 130297406
2-[[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 118982330
2-[(7-cyano-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]acetic acid
CID 121246781
2-[[6-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246779
ethyl 8-bromo-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
CID 118982216
tert-butyl 2-[[7-cyano-10-hydroxy-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]acetate
CID 121246808
amino 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 121245285
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
2-[[10-hydroxy-7-methoxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246815
2-[(6-cyano-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 59340046

Frequently Asked Questions

What is the IUPAC name of 2-[[7-cyano-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-cyano-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid (CID 121246804) is 2-[[7-cyano-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-cyano-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-cyano-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid is N#Cc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3C(Cc1ccc(C(F)(F)F)cc1)CO2.
What is the InChIKey of 2-[[7-cyano-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The InChIKey is BCWCAHJCNXAPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O6/c24-23(25,26)13-3-1-11(2-4-13)5-14-10-35-16-7-12(8-27)6-15-19(16)29(14)22(34)18(20(15)32)21(33)28-9-17(30)31/h1-4,6-7,14,32H,5,9-10H2,(H,28,33)(H,30,31).
What are the key properties of 2-[[7-cyano-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
2-[[7-cyano-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid has a molecular weight of 487.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-cyano-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid is sourced from PubChem (CID 121246804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).