N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-pyridin-3-ylbenzamide

C32H33FN4O2 — CID 174308223

IUPACN-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-pyridin-3-ylbenzamide
SMILESO=C(NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C32H33FN4O2/c33-28-8-7-26-18-37(19-27(26)11-28)29(38)17-35-31-12-21-10-22(13-31)15-32(14-21,20-31)36-30(39)24-5-3-23(4-6-24)25-2-1-9-34-16-25/h1-9,11,16,21-22,35H,10,12-15,17-20H2,(H,36,39)
InChIKeyWGNWBPHABOQPEJ-UHFFFAOYSA-N
MW524.64 g/mol
LogP4.84
Rot. Bonds6

About N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-pyridin-3-ylbenzamide

N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-pyridin-3-ylbenzamide (PubChem CID 174308223) has the molecular formula C32H33FN4O2 and a molecular weight of 524.64 g/mol. Its IUPAC name is N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-pyridin-3-ylbenzamide.

Molecular Properties

Compound NameN-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-pyridin-3-ylbenzamide
PubChem CID174308223
Molecular FormulaC32H33FN4O2
Molecular Weight524.64 g/mol
Exact Mass524.26
IUPAC NameN-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-pyridin-3-ylbenzamide
SMILESO=C(NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C32H33FN4O2/c33-28-8-7-26-18-37(19-27(26)11-28)29(38)17-35-31-12-21-10-22(13-31)15-32(14-21,20-31)36-30(39)24-5-3-23(4-6-24)25-2-1-9-34-16-25/h1-9,11,16,21-22,35H,10,12-15,17-20H2,(H,36,39)
InChIKeyWGNWBPHABOQPEJ-UHFFFAOYSA-N
XLogP4.84
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-pyridin-3-ylbenzamide?
The IUPAC name of N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-pyridin-3-ylbenzamide (CID 174308223) is N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-pyridin-3-ylbenzamide.
What is the SMILES notation for N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-pyridin-3-ylbenzamide?
The canonical SMILES for N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-pyridin-3-ylbenzamide is O=C(NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-pyridin-3-ylbenzamide?
The InChIKey is WGNWBPHABOQPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O2/c33-28-8-7-26-18-37(19-27(26)11-28)29(38)17-35-31-12-21-10-22(13-31)15-32(14-21,20-31)36-30(39)24-5-3-23(4-6-24)25-2-1-9-34-16-25/h1-9,11,16,21-22,35H,10,12-15,17-20H2,(H,36,39).
What are the key properties of N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-pyridin-3-ylbenzamide?
N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-pyridin-3-ylbenzamide has a molecular weight of 524.64 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-pyridin-3-ylbenzamide is sourced from PubChem (CID 174308223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).