2-[4-(cyclopropylmethylidene)cyclohexyl]-2-(6-fluoro-6H-imidazo[1,5-b]isoindol-5-yl)ethanol

C22H25FN2O — CID 123810335

IUPAC2-[4-(cyclopropylmethylidene)cyclohexyl]-2-(6-fluoro-6H-imidazo[1,5-b]isoindol-5-yl)ethanol
SMILESOCC(c1c2c(c3cncn13)=CC=CC2F)C1CCC(=CC2CC2)CC1
InChIInChI=1S/C22H25FN2O/c23-19-3-1-2-17-20-11-24-13-25(20)22(21(17)19)18(12-26)16-8-6-15(7-9-16)10-14-4-5-14/h1-3,10-11,13-14,16,18-19,26H,4-9,12H2/b15-10-
InChIKeyVSQSCPAXJVMCQA-GDNBJRDFSA-N
MW352.45 g/mol
LogP4.02
Rot. Bonds4

About 2-[4-(cyclopropylmethylidene)cyclohexyl]-2-(6-fluoro-6H-imidazo[1,5-b]isoindol-5-yl)ethanol

2-[4-(cyclopropylmethylidene)cyclohexyl]-2-(6-fluoro-6H-imidazo[1,5-b]isoindol-5-yl)ethanol (PubChem CID 123810335) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethylidene)cyclohexyl]-2-(6-fluoro-6H-imidazo[1,5-b]isoindol-5-yl)ethanol.

Molecular Properties

Compound Name2-[4-(cyclopropylmethylidene)cyclohexyl]-2-(6-fluoro-6H-imidazo[1,5-b]isoindol-5-yl)ethanol
PubChem CID123810335
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name2-[4-(cyclopropylmethylidene)cyclohexyl]-2-(6-fluoro-6H-imidazo[1,5-b]isoindol-5-yl)ethanol
SMILESOCC(c1c2c(c3cncn13)=CC=CC2F)C1CCC(=CC2CC2)CC1
InChIInChI=1S/C22H25FN2O/c23-19-3-1-2-17-20-11-24-13-25(20)22(21(17)19)18(12-26)16-8-6-15(7-9-16)10-14-4-5-14/h1-3,10-11,13-14,16,18-19,26H,4-9,12H2/b15-10-
InChIKeyVSQSCPAXJVMCQA-GDNBJRDFSA-N
XLogP4.02
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethylidene)cyclohexyl]-2-(6-fluoro-6H-imidazo[1,5-b]isoindol-5-yl)ethanol?
The IUPAC name of 2-[4-(cyclopropylmethylidene)cyclohexyl]-2-(6-fluoro-6H-imidazo[1,5-b]isoindol-5-yl)ethanol (CID 123810335) is 2-[4-(cyclopropylmethylidene)cyclohexyl]-2-(6-fluoro-6H-imidazo[1,5-b]isoindol-5-yl)ethanol.
What is the SMILES notation for 2-[4-(cyclopropylmethylidene)cyclohexyl]-2-(6-fluoro-6H-imidazo[1,5-b]isoindol-5-yl)ethanol?
The canonical SMILES for 2-[4-(cyclopropylmethylidene)cyclohexyl]-2-(6-fluoro-6H-imidazo[1,5-b]isoindol-5-yl)ethanol is OCC(c1c2c(c3cncn13)=CC=CC2F)C1CCC(=CC2CC2)CC1.
What is the InChIKey of 2-[4-(cyclopropylmethylidene)cyclohexyl]-2-(6-fluoro-6H-imidazo[1,5-b]isoindol-5-yl)ethanol?
The InChIKey is VSQSCPAXJVMCQA-GDNBJRDFSA-N. The full InChI is InChI=1S/C22H25FN2O/c23-19-3-1-2-17-20-11-24-13-25(20)22(21(17)19)18(12-26)16-8-6-15(7-9-16)10-14-4-5-14/h1-3,10-11,13-14,16,18-19,26H,4-9,12H2/b15-10-.
What are the key properties of 2-[4-(cyclopropylmethylidene)cyclohexyl]-2-(6-fluoro-6H-imidazo[1,5-b]isoindol-5-yl)ethanol?
2-[4-(cyclopropylmethylidene)cyclohexyl]-2-(6-fluoro-6H-imidazo[1,5-b]isoindol-5-yl)ethanol has a molecular weight of 352.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethylidene)cyclohexyl]-2-(6-fluoro-6H-imidazo[1,5-b]isoindol-5-yl)ethanol is sourced from PubChem (CID 123810335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).