N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid

C88H72F3N9O11 — CID 163505307

IUPACN-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid
SMILESCOc1cccc(C(CN)NC(=O)c2cccc(-c3ccc4c(c3)C(F)=NC4)c2)c1.COc1cccc(C(CN2C(=O)c3ccccc3C2=O)NC(=O)c2cccc(-c3ccc4c(c3)C(F)=NC4)c2)c1.COc1cccc(C(N)CN2C(=O)c3ccccc3C2=O)c1.O=C(O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1
InChIInChI=1S/C32H24FN3O4.C24H22FN3O2.C17H16N2O3.C15H10FNO2/c1-40-24-9-5-7-21(15-24)28(18-36-31(38)25-10-2-3-11-26(25)32(36)39)35-30(37)22-8-4-6-19(14-22)20-12-13-23-17-34-29(33)27(23)16-20;1-30-20-7-3-5-17(11-20)22(13-26)28-24(29)18-6-2-4-15(10-18)16-8-9-19-14-27-23(25)21(19)12-16;1-22-12-6-4-5-11(9-12)15(18)10-19-16(20)13-7-2-3-8-14(13)17(19)21;16-14-13-7-10(4-5-12(13)8-17-14)9-2-1-3-11(6-9)15(18)19/h2-16,28H,17-18H2,1H3,(H,35,37);2-12,22H,13-14,26H2,1H3,(H,28,29);2-9,15H,10,18H2,1H3;1-7H,8H2,(H,18,19)
InChIKeyCYCGGARUCLQXKH-UHFFFAOYSA-N
MW1488.59 g/mol
LogP14.65
Rot. Bonds19

About N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid

N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid (PubChem CID 163505307) has the molecular formula C88H72F3N9O11 and a molecular weight of 1488.59 g/mol. Its IUPAC name is N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid.

Molecular Properties

Compound NameN-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid
PubChem CID163505307
Molecular FormulaC88H72F3N9O11
Molecular Weight1488.59 g/mol
Exact Mass1487.53
IUPAC NameN-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid
SMILESCOc1cccc(C(CN)NC(=O)c2cccc(-c3ccc4c(c3)C(F)=NC4)c2)c1.COc1cccc(C(CN2C(=O)c3ccccc3C2=O)NC(=O)c2cccc(-c3ccc4c(c3)C(F)=NC4)c2)c1.COc1cccc(C(N)CN2C(=O)c3ccccc3C2=O)c1.O=C(O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1
InChIInChI=1S/C32H24FN3O4.C24H22FN3O2.C17H16N2O3.C15H10FNO2/c1-40-24-9-5-7-21(15-24)28(18-36-31(38)25-10-2-3-11-26(25)32(36)39)35-30(37)22-8-4-6-19(14-22)20-12-13-23-17-34-29(33)27(23)16-20;1-30-20-7-3-5-17(11-20)22(13-26)28-24(29)18-6-2-4-15(10-18)16-8-9-19-14-27-23(25)21(19)12-16;1-22-12-6-4-5-11(9-12)15(18)10-19-16(20)13-7-2-3-8-14(13)17(19)21;16-14-13-7-10(4-5-12(13)8-17-14)9-2-1-3-11(6-9)15(18)19/h2-16,28H,17-18H2,1H3,(H,35,37);2-12,22H,13-14,26H2,1H3,(H,28,29);2-9,15H,10,18H2,1H3;1-7H,8H2,(H,18,19)
InChIKeyCYCGGARUCLQXKH-UHFFFAOYSA-N
XLogP14.65
TPSA287.07 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001488.59
LogP ≤ 514.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid?
The IUPAC name of N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid (CID 163505307) is N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid.
What is the SMILES notation for N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid?
The canonical SMILES for N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid is COc1cccc(C(CN)NC(=O)c2cccc(-c3ccc4c(c3)C(F)=NC4)c2)c1.COc1cccc(C(CN2C(=O)c3ccccc3C2=O)NC(=O)c2cccc(-c3ccc4c(c3)C(F)=NC4)c2)c1.COc1cccc(C(N)CN2C(=O)c3ccccc3C2=O)c1.O=C(O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1.
What is the InChIKey of N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid?
The InChIKey is CYCGGARUCLQXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24FN3O4.C24H22FN3O2.C17H16N2O3.C15H10FNO2/c1-40-24-9-5-7-21(15-24)28(18-36-31(38)25-10-2-3-11-26(25)32(36)39)35-30(37)22-8-4-6-19(14-22)20-12-13-23-17-34-29(33)27(23)16-20;1-30-20-7-3-5-17(11-20)22(13-26)28-24(29)18-6-2-4-15(10-18)16-8-9-19-14-27-23(25)21(19)12-16;1-22-12-6-4-5-11(9-12)15(18)10-19-16(20)13-7-2-3-8-14(13)17(19)21;16-14-13-7-10(4-5-12(13)8-17-14)9-2-1-3-11(6-9)15(18)19/h2-16,28H,17-18H2,1H3,(H,35,37);2-12,22H,13-14,26H2,1H3,(H,28,29);2-9,15H,10,18H2,1H3;1-7H,8H2,(H,18,19).
What are the key properties of N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid?
N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid has a molecular weight of 1488.59 g/mol, XLogP of 14.65, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid is sourced from PubChem (CID 163505307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).