4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide

C19H21ClFN3O — CID 118916928

IUPAC4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C19H21ClFN3O/c20-14-3-1-2-13-16-10-23-11-24(16)15(17(13)14)6-9-19(21)7-4-12(5-8-19)18(22)25/h1-3,10-12,15H,4-9H2,(H2,22,25)
InChIKeyPCQFNLVRQWIRDV-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.27
Rot. Bonds4

About 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide

4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide (PubChem CID 118916928) has the molecular formula C19H21ClFN3O and a molecular weight of 361.85 g/mol. Its IUPAC name is 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide
PubChem CID118916928
Molecular FormulaC19H21ClFN3O
Molecular Weight361.85 g/mol
Exact Mass361.14
IUPAC Name4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1
InChIInChI=1S/C19H21ClFN3O/c20-14-3-1-2-13-16-10-23-11-24(16)15(17(13)14)6-9-19(21)7-4-12(5-8-19)18(22)25/h1-3,10-12,15H,4-9H2,(H2,22,25)
InChIKeyPCQFNLVRQWIRDV-UHFFFAOYSA-N
XLogP4.27
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide?
The IUPAC name of 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide (CID 118916928) is 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide is NC(=O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.
What is the InChIKey of 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide?
The InChIKey is PCQFNLVRQWIRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O/c20-14-3-1-2-13-16-10-23-11-24(16)15(17(13)14)6-9-19(21)7-4-12(5-8-19)18(22)25/h1-3,10-12,15H,4-9H2,(H2,22,25).
What are the key properties of 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide?
4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide has a molecular weight of 361.85 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 118916928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).