2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid

C39H35F3N4O8 — CID 68590477

IUPAC2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid
SMILESCc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3cccc(C(=O)O)c3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H34N4O6.C2HF3O2/c1-21-15-25-8-11-30(21)22(2)20-47-37(46)40-28-10-12-31(24-5-4-6-26(16-24)36(44)45)27(17-28)19-41(3)35(43)33(25)39-29-9-7-23-13-14-38-34(42)32(23)18-29;3-2(4,5)1(6)7/h4-18,22,33,39H,19-20H2,1-3H3,(H,38,42)(H,40,46)(H,44,45);(H,6,7)/t22-,33+;/m0./s1
InChIKeyVMTZHWGCCFLOCZ-PUYPLJQRSA-N
MW744.72 g/mol
LogP7.31
Rot. Bonds4

About 2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid

2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid (PubChem CID 68590477) has the molecular formula C39H35F3N4O8 and a molecular weight of 744.72 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid
PubChem CID68590477
Molecular FormulaC39H35F3N4O8
Molecular Weight744.72 g/mol
Exact Mass744.24
IUPAC Name2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid
SMILESCc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3cccc(C(=O)O)c3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H34N4O6.C2HF3O2/c1-21-15-25-8-11-30(21)22(2)20-47-37(46)40-28-10-12-31(24-5-4-6-26(16-24)36(44)45)27(17-28)19-41(3)35(43)33(25)39-29-9-7-23-13-14-38-34(42)32(23)18-29;3-2(4,5)1(6)7/h4-18,22,33,39H,19-20H2,1-3H3,(H,38,42)(H,40,46)(H,44,45);(H,6,7)/t22-,33+;/m0./s1
InChIKeyVMTZHWGCCFLOCZ-PUYPLJQRSA-N
XLogP7.31
TPSA178.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.72
LogP ≤ 57.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic 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 2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid?
The IUPAC name of 2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid (CID 68590477) is 2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid?
The canonical SMILES for 2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid is Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3cccc(C(=O)O)c3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid?
The InChIKey is VMTZHWGCCFLOCZ-PUYPLJQRSA-N. The full InChI is InChI=1S/C37H34N4O6.C2HF3O2/c1-21-15-25-8-11-30(21)22(2)20-47-37(46)40-28-10-12-31(24-5-4-6-26(16-24)36(44)45)27(17-28)19-41(3)35(43)33(25)39-29-9-7-23-13-14-38-34(42)32(23)18-29;3-2(4,5)1(6)7/h4-18,22,33,39H,19-20H2,1-3H3,(H,38,42)(H,40,46)(H,44,45);(H,6,7)/t22-,33+;/m0./s1.
What are the key properties of 2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid?
2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid has a molecular weight of 744.72 g/mol, XLogP of 7.31, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoic acid is sourced from PubChem (CID 68590477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).