4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;methanamine

C39H48F2N6O3 — CID 158841783

IUPAC4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;methanamine
SMILESCN.NC(=O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.O=C(O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C19H22FN3O.C19H21FN2O2.CH5N/c20-19(8-5-13(6-9-19)18(21)24)10-7-16-14-3-1-2-4-15(14)17-11-22-12-23(16)17;20-19(8-5-13(6-9-19)18(23)24)10-7-16-14-3-1-2-4-15(14)17-11-21-12-22(16)17;1-2/h1-4,11-13,16H,5-10H2,(H2,21,24);1-4,11-13,16H,5-10H2,(H,23,24);2H2,1H3
InChIKeyIYIJOBLPDARINP-UHFFFAOYSA-N
MW686.85 g/mol
LogP7.41
Rot. Bonds8

About 4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;methanamine

4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;methanamine (PubChem CID 158841783) has the molecular formula C39H48F2N6O3 and a molecular weight of 686.85 g/mol. Its IUPAC name is 4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;methanamine.

Molecular Properties

Compound Name4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;methanamine
PubChem CID158841783
Molecular FormulaC39H48F2N6O3
Molecular Weight686.85 g/mol
Exact Mass686.38
IUPAC Name4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;methanamine
SMILESCN.NC(=O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.O=C(O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C19H22FN3O.C19H21FN2O2.CH5N/c20-19(8-5-13(6-9-19)18(21)24)10-7-16-14-3-1-2-4-15(14)17-11-22-12-23(16)17;20-19(8-5-13(6-9-19)18(23)24)10-7-16-14-3-1-2-4-15(14)17-11-21-12-22(16)17;1-2/h1-4,11-13,16H,5-10H2,(H2,21,24);1-4,11-13,16H,5-10H2,(H,23,24);2H2,1H3
InChIKeyIYIJOBLPDARINP-UHFFFAOYSA-N
XLogP7.41
TPSA142.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.85
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;methanamine with MolForge

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Related Compounds

N-benzyl-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1-carboxamide
CID 70874609
4-fluoro-4-(2-[5H-imidazo[4,3-a]isoindol-5-yl]ethyl)cyclohexane-1-carboxylic acid
CID 118916991
4-fluoro-4-(2-[6-fluoro-5H-imidazo[4,3-a]isoindol-5-yl]ethyl)cyclohexane-1-carboxylic acid
CID 118916992
4-[2-fluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid
CID 118917002
2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid
CID 118931102
2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid
CID 118931112
1,2-bis[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]ethane-1,2-diol
CID 118938900
4-[(5R)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexane-1-carboxylic acid
CID 122650485
1-[4-[2-[2-[5-[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-hydroxyethyl]-5H-imidazo[5,1-a]isoindol-7-yl]-5H-imidazo[5,1-a]isoindol-4-ium-5-yl]-1-hydroxyethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 123488316
1-cyclohexyl-3-[5-[2-(4-ethylidenecyclohexyl)-2-hydroxyethyl]-6-fluoro-5H-imidazo[5,1-a]isoindol-2-ium-2-yl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)propan-1-ol
CID 123846676
2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[4-[1-[3-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethenyl]cyclohexyl]propan-2-ylidene]cyclohexyl]ethanol
CID 123863433
trans-(1R,2S)-5-[(5R)-8-fluoro-5-[(1R,2S)-2-hydroxycyclohexyl]-5H-imidazo[5,1-a]isoindol-9-yl]-2-[(5S)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]cyclohexan-1-ol
CID 129296681

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;methanamine?
The IUPAC name of 4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;methanamine (CID 158841783) is 4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;methanamine.
What is the SMILES notation for 4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;methanamine?
The canonical SMILES for 4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;methanamine is CN.NC(=O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.O=C(O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.
What is the InChIKey of 4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;methanamine?
The InChIKey is IYIJOBLPDARINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O.C19H21FN2O2.CH5N/c20-19(8-5-13(6-9-19)18(21)24)10-7-16-14-3-1-2-4-15(14)17-11-22-12-23(16)17;20-19(8-5-13(6-9-19)18(23)24)10-7-16-14-3-1-2-4-15(14)17-11-21-12-22(16)17;1-2/h1-4,11-13,16H,5-10H2,(H2,21,24);1-4,11-13,16H,5-10H2,(H,23,24);2H2,1H3.
What are the key properties of 4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;methanamine?
4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;methanamine has a molecular weight of 686.85 g/mol, XLogP of 7.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxamide;4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexane-1-carboxylic acid;methanamine is sourced from PubChem (CID 158841783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).