1-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]-4-(2-methylindazol-6-yl)cyclohexan-1-ol

C26H27FN4O2 — CID 134257691

IUPAC1-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]-4-(2-methylindazol-6-yl)cyclohexan-1-ol
SMILESCn1cc2ccc(C3CCC(O)([C@H](O)C[C@H]4c5c(F)cccc5-c5cncn54)CC3)cc2n1
InChIInChI=1S/C26H27FN4O2/c1-30-14-18-6-5-17(11-21(18)29-30)16-7-9-26(33,10-8-16)24(32)12-22-25-19(3-2-4-20(25)27)23-13-28-15-31(22)23/h2-6,11,13-16,22,24,32-33H,7-10,12H2,1H3/t16?,22-,24+,26?/m0/s1
InChIKeyKSGSOAOFRQMGSY-PAQFIWMMSA-N
MW446.53 g/mol
LogP4.32
Rot. Bonds4

About 1-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]-4-(2-methylindazol-6-yl)cyclohexan-1-ol

1-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]-4-(2-methylindazol-6-yl)cyclohexan-1-ol (PubChem CID 134257691) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]-4-(2-methylindazol-6-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]-4-(2-methylindazol-6-yl)cyclohexan-1-ol
PubChem CID134257691
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name1-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]-4-(2-methylindazol-6-yl)cyclohexan-1-ol
SMILESCn1cc2ccc(C3CCC(O)([C@H](O)C[C@H]4c5c(F)cccc5-c5cncn54)CC3)cc2n1
InChIInChI=1S/C26H27FN4O2/c1-30-14-18-6-5-17(11-21(18)29-30)16-7-9-26(33,10-8-16)24(32)12-22-25-19(3-2-4-20(25)27)23-13-28-15-31(22)23/h2-6,11,13-16,22,24,32-33H,7-10,12H2,1H3/t16?,22-,24+,26?/m0/s1
InChIKeyKSGSOAOFRQMGSY-PAQFIWMMSA-N
XLogP4.32
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]-4-(2-methylindazol-6-yl)cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]-4-(2-methylindazol-6-yl)cyclohexan-1-ol?
The IUPAC name of 1-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]-4-(2-methylindazol-6-yl)cyclohexan-1-ol (CID 134257691) is 1-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]-4-(2-methylindazol-6-yl)cyclohexan-1-ol.
What is the SMILES notation for 1-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]-4-(2-methylindazol-6-yl)cyclohexan-1-ol?
The canonical SMILES for 1-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]-4-(2-methylindazol-6-yl)cyclohexan-1-ol is Cn1cc2ccc(C3CCC(O)([C@H](O)C[C@H]4c5c(F)cccc5-c5cncn54)CC3)cc2n1.
What is the InChIKey of 1-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]-4-(2-methylindazol-6-yl)cyclohexan-1-ol?
The InChIKey is KSGSOAOFRQMGSY-PAQFIWMMSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-30-14-18-6-5-17(11-21(18)29-30)16-7-9-26(33,10-8-16)24(32)12-22-25-19(3-2-4-20(25)27)23-13-28-15-31(22)23/h2-6,11,13-16,22,24,32-33H,7-10,12H2,1H3/t16?,22-,24+,26?/m0/s1.
What are the key properties of 1-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]-4-(2-methylindazol-6-yl)cyclohexan-1-ol?
1-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]-4-(2-methylindazol-6-yl)cyclohexan-1-ol has a molecular weight of 446.53 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl]-4-(2-methylindazol-6-yl)cyclohexan-1-ol is sourced from PubChem (CID 134257691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).