3-amino-N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]propanamide

C25H31FN4O2 — CID 122499123

IUPAC3-amino-N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]propanamide
SMILESNCCC(=O)NC1C2CC3C[C@@H]1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C25H31FN4O2/c26-18-3-1-2-17-20-12-28-13-30(20)19(23(17)18)8-21(31)25-9-14-6-15(10-25)24(16(7-14)11-25)29-22(32)4-5-27/h1-3,12-16,19,21,24,31H,4-11,27H2,(H,29,32)/t14?,15-,16?,19?,21?,24?,25?/m1/s1
InChIKeyNOYWFOBWNZKGMF-MSYNKTHXSA-N
MW438.55 g/mol
LogP3.00
Rot. Bonds6

About 3-amino-N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]propanamide

3-amino-N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]propanamide (PubChem CID 122499123) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-amino-N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]propanamide
PubChem CID122499123
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name3-amino-N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]propanamide
SMILESNCCC(=O)NC1C2CC3C[C@@H]1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C25H31FN4O2/c26-18-3-1-2-17-20-12-28-13-30(20)19(23(17)18)8-21(31)25-9-14-6-15(10-25)24(16(7-14)11-25)29-22(32)4-5-27/h1-3,12-16,19,21,24,31H,4-11,27H2,(H,29,32)/t14?,15-,16?,19?,21?,24?,25?/m1/s1
InChIKeyNOYWFOBWNZKGMF-MSYNKTHXSA-N
XLogP3.00
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]propanamide?
The IUPAC name of 3-amino-N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]propanamide (CID 122499123) is 3-amino-N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]propanamide.
What is the SMILES notation for 3-amino-N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]propanamide?
The canonical SMILES for 3-amino-N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]propanamide is NCCC(=O)NC1C2CC3C[C@@H]1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.
What is the InChIKey of 3-amino-N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]propanamide?
The InChIKey is NOYWFOBWNZKGMF-MSYNKTHXSA-N. The full InChI is InChI=1S/C25H31FN4O2/c26-18-3-1-2-17-20-12-28-13-30(20)19(23(17)18)8-21(31)25-9-14-6-15(10-25)24(16(7-14)11-25)29-22(32)4-5-27/h1-3,12-16,19,21,24,31H,4-11,27H2,(H,29,32)/t14?,15-,16?,19?,21?,24?,25?/m1/s1.
What are the key properties of 3-amino-N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]propanamide?
3-amino-N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]propanamide has a molecular weight of 438.55 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]propanamide is sourced from PubChem (CID 122499123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).