N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine

C21H22F2N4 — CID 166954633

IUPACN-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cncn3C)ccc2cn1)C1CCC(F)(F)CC1
InChIInChI=1S/C21H22F2N4/c1-14(15-5-7-21(22,23)8-6-15)26-20-10-18-9-16(3-4-17(18)11-25-20)19-12-24-13-27(19)2/h3-4,9-13,15H,1,5-8H2,2H3,(H,25,26)
InChIKeyYIWHWLWKELMQPN-UHFFFAOYSA-N
MW368.43 g/mol
LogP5.39
Rot. Bonds4

About N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine

N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine (PubChem CID 166954633) has the molecular formula C21H22F2N4 and a molecular weight of 368.43 g/mol. Its IUPAC name is N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
PubChem CID166954633
Molecular FormulaC21H22F2N4
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC NameN-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cncn3C)ccc2cn1)C1CCC(F)(F)CC1
InChIInChI=1S/C21H22F2N4/c1-14(15-5-7-21(22,23)8-6-15)26-20-10-18-9-16(3-4-17(18)11-25-20)19-12-24-13-27(19)2/h3-4,9-13,15H,1,5-8H2,2H3,(H,25,26)
InChIKeyYIWHWLWKELMQPN-UHFFFAOYSA-N
XLogP5.39
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.43
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine?
The IUPAC name of N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine (CID 166954633) is N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine.
What is the SMILES notation for N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine?
The canonical SMILES for N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cncn3C)ccc2cn1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine?
The InChIKey is YIWHWLWKELMQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4/c1-14(15-5-7-21(22,23)8-6-15)26-20-10-18-9-16(3-4-17(18)11-25-20)19-12-24-13-27(19)2/h3-4,9-13,15H,1,5-8H2,2H3,(H,25,26).
What are the key properties of N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine?
N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine has a molecular weight of 368.43 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine is sourced from PubChem (CID 166954633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).