(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-(3-phenoxyphenyl)adamantan-2-ol

C34H33FN2O3 — CID 122498747

IUPAC(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-(3-phenoxyphenyl)adamantan-2-ol
SMILESOC(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)C(O)(c1cccc(Oc4ccccc4)c1)[C@H](C3)C2
InChIInChI=1S/C34H33FN2O3/c35-28-11-5-10-27-30-19-36-20-37(30)29(32(27)28)15-31(38)33-16-21-12-23(17-33)34(39,24(13-21)18-33)22-6-4-9-26(14-22)40-25-7-2-1-3-8-25/h1-11,14,19-21,23-24,29,31,38-39H,12-13,15-18H2/t21?,23-,24?,29?,31?,33?,34?/m1/s1
InChIKeyWVSHWFKKSBNZAJ-XOTZLFKZSA-N
MW536.65 g/mol
LogP6.85
Rot. Bonds6

About (1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-(3-phenoxyphenyl)adamantan-2-ol

(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-(3-phenoxyphenyl)adamantan-2-ol (PubChem CID 122498747) has the molecular formula C34H33FN2O3 and a molecular weight of 536.65 g/mol. Its IUPAC name is (1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-(3-phenoxyphenyl)adamantan-2-ol.

Molecular Properties

Compound Name(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-(3-phenoxyphenyl)adamantan-2-ol
PubChem CID122498747
Molecular FormulaC34H33FN2O3
Molecular Weight536.65 g/mol
Exact Mass536.25
IUPAC Name(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-(3-phenoxyphenyl)adamantan-2-ol
SMILESOC(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)C(O)(c1cccc(Oc4ccccc4)c1)[C@H](C3)C2
InChIInChI=1S/C34H33FN2O3/c35-28-11-5-10-27-30-19-36-20-37(30)29(32(27)28)15-31(38)33-16-21-12-23(17-33)34(39,24(13-21)18-33)22-6-4-9-26(14-22)40-25-7-2-1-3-8-25/h1-11,14,19-21,23-24,29,31,38-39H,12-13,15-18H2/t21?,23-,24?,29?,31?,33?,34?/m1/s1
InChIKeyWVSHWFKKSBNZAJ-XOTZLFKZSA-N
XLogP6.85
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-(3-phenoxyphenyl)adamantan-2-ol?
The IUPAC name of (1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-(3-phenoxyphenyl)adamantan-2-ol (CID 122498747) is (1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-(3-phenoxyphenyl)adamantan-2-ol.
What is the SMILES notation for (1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-(3-phenoxyphenyl)adamantan-2-ol?
The canonical SMILES for (1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-(3-phenoxyphenyl)adamantan-2-ol is OC(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)C(O)(c1cccc(Oc4ccccc4)c1)[C@H](C3)C2.
What is the InChIKey of (1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-(3-phenoxyphenyl)adamantan-2-ol?
The InChIKey is WVSHWFKKSBNZAJ-XOTZLFKZSA-N. The full InChI is InChI=1S/C34H33FN2O3/c35-28-11-5-10-27-30-19-36-20-37(30)29(32(27)28)15-31(38)33-16-21-12-23(17-33)34(39,24(13-21)18-33)22-6-4-9-26(14-22)40-25-7-2-1-3-8-25/h1-11,14,19-21,23-24,29,31,38-39H,12-13,15-18H2/t21?,23-,24?,29?,31?,33?,34?/m1/s1.
What are the key properties of (1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-(3-phenoxyphenyl)adamantan-2-ol?
(1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-(3-phenoxyphenyl)adamantan-2-ol has a molecular weight of 536.65 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-(3-phenoxyphenyl)adamantan-2-ol is sourced from PubChem (CID 122498747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).