5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol

C22H25FN2O2 — CID 134195143

IUPAC5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol
SMILESOC1C2CC3CC1CC([C@H](O)C[C@H]1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C22H25FN2O2/c23-16-3-1-2-15-18-10-24-11-25(18)17(20(15)16)6-19(26)22-7-12-4-13(8-22)21(27)14(5-12)9-22/h1-3,10-14,17,19,21,26-27H,4-9H2/t12?,13?,14?,17-,19+,21?,22?/m0/s1
InChIKeySPKRAWSVCLOAAN-GCARPIONSA-N
MW368.45 g/mol
LogP3.53
Rot. Bonds3

About 5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol

5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol (PubChem CID 134195143) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol.

Molecular Properties

Compound Name5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol
PubChem CID134195143
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol
SMILESOC1C2CC3CC1CC([C@H](O)C[C@H]1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C22H25FN2O2/c23-16-3-1-2-15-18-10-24-11-25(18)17(20(15)16)6-19(26)22-7-12-4-13(8-22)21(27)14(5-12)9-22/h1-3,10-14,17,19,21,26-27H,4-9H2/t12?,13?,14?,17-,19+,21?,22?/m0/s1
InChIKeySPKRAWSVCLOAAN-GCARPIONSA-N
XLogP3.53
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol?
The IUPAC name of 5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol (CID 134195143) is 5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol.
What is the SMILES notation for 5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol?
The canonical SMILES for 5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol is OC1C2CC3CC1CC([C@H](O)C[C@H]1c4c(F)cccc4-c4cncn41)(C3)C2.
What is the InChIKey of 5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol?
The InChIKey is SPKRAWSVCLOAAN-GCARPIONSA-N. The full InChI is InChI=1S/C22H25FN2O2/c23-16-3-1-2-15-18-10-24-11-25(18)17(20(15)16)6-19(26)22-7-12-4-13(8-22)21(27)14(5-12)9-22/h1-3,10-14,17,19,21,26-27H,4-9H2/t12?,13?,14?,17-,19+,21?,22?/m0/s1.
What are the key properties of 5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol?
5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol has a molecular weight of 368.45 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]adamantan-2-ol is sourced from PubChem (CID 134195143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).