4-fluoro-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

C39H34F4N4O8 — CID 68592908

IUPAC4-fluoro-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
SMILESCc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3cc(C(=O)O)ccc3F)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H33FN4O6.C2HF3O2/c1-20-14-23-5-9-28(20)21(2)19-48-37(47)41-26-8-10-29(31-16-24(36(45)46)6-11-32(31)38)25(15-26)18-42(3)35(44)33(23)40-27-7-4-22-12-13-39-34(43)30(22)17-27;3-2(4,5)1(6)7/h4-17,21,33,40H,18-19H2,1-3H3,(H,39,43)(H,41,47)(H,45,46);(H,6,7)/t21-,33+;/m0./s1
InChIKeyKPOBAPCHQJSGSO-VMSUVOOXSA-N
MW762.71 g/mol
LogP7.45
Rot. Bonds4

About 4-fluoro-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

4-fluoro-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 (PubChem CID 68592908) has the molecular formula C39H34F4N4O8 and a molecular weight of 762.71 g/mol. Its IUPAC name is 4-fluoro-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.

Molecular Properties

Compound Name4-fluoro-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
PubChem CID68592908
Molecular FormulaC39H34F4N4O8
Molecular Weight762.71 g/mol
Exact Mass762.23
IUPAC Name4-fluoro-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
SMILESCc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3cc(C(=O)O)ccc3F)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2cc[nH]c(=O)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H33FN4O6.C2HF3O2/c1-20-14-23-5-9-28(20)21(2)19-48-37(47)41-26-8-10-29(31-16-24(36(45)46)6-11-32(31)38)25(15-26)18-42(3)35(44)33(23)40-27-7-4-22-12-13-39-34(43)30(22)17-27;3-2(4,5)1(6)7/h4-17,21,33,40H,18-19H2,1-3H3,(H,39,43)(H,41,47)(H,45,46);(H,6,7)/t21-,33+;/m0./s1
InChIKeyKPOBAPCHQJSGSO-VMSUVOOXSA-N
XLogP7.45
TPSA178.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.71
LogP ≤ 57.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-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?
The IUPAC name of 4-fluoro-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 (CID 68592908) is 4-fluoro-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.
What is the SMILES notation for 4-fluoro-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?
The canonical SMILES for 4-fluoro-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 is Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(-c3cc(C(=O)O)ccc3F)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 4-fluoro-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?
The InChIKey is KPOBAPCHQJSGSO-VMSUVOOXSA-N. The full InChI is InChI=1S/C37H33FN4O6.C2HF3O2/c1-20-14-23-5-9-28(20)21(2)19-48-37(47)41-26-8-10-29(31-16-24(36(45)46)6-11-32(31)38)25(15-26)18-42(3)35(44)33(23)40-27-7-4-22-12-13-39-34(43)30(22)17-27;3-2(4,5)1(6)7/h4-17,21,33,40H,18-19H2,1-3H3,(H,39,43)(H,41,47)(H,45,46);(H,6,7)/t21-,33+;/m0./s1.
What are the key properties of 4-fluoro-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?
4-fluoro-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 has a molecular weight of 762.71 g/mol, XLogP of 7.45, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-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 is sourced from PubChem (CID 68592908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).