5-[8-[(4-aminocyclohexyl)amino]-4a,8a-dihydroisoquinolin-6-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile

C22H25FN4 — CID 163534310

IUPAC5-[8-[(4-aminocyclohexyl)amino]-4a,8a-dihydroisoquinolin-6-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1CC(C2=CC3C=CN=CC3C(NC3CCC(N)CC3)=C2)=CC=C1F
InChIInChI=1S/C22H25FN4/c23-21-6-1-14(9-17(21)12-24)16-10-15-7-8-26-13-20(15)22(11-16)27-19-4-2-18(25)3-5-19/h1,6-8,10-11,13,15,17-20,27H,2-5,9,25H2
InChIKeyDVQPFPHYHGDTKS-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.82
Rot. Bonds3

About 5-[8-[(4-aminocyclohexyl)amino]-4a,8a-dihydroisoquinolin-6-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile

5-[8-[(4-aminocyclohexyl)amino]-4a,8a-dihydroisoquinolin-6-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile (PubChem CID 163534310) has the molecular formula C22H25FN4 and a molecular weight of 364.47 g/mol. Its IUPAC name is 5-[8-[(4-aminocyclohexyl)amino]-4a,8a-dihydroisoquinolin-6-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name5-[8-[(4-aminocyclohexyl)amino]-4a,8a-dihydroisoquinolin-6-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile
PubChem CID163534310
Molecular FormulaC22H25FN4
Molecular Weight364.47 g/mol
Exact Mass364.21
IUPAC Name5-[8-[(4-aminocyclohexyl)amino]-4a,8a-dihydroisoquinolin-6-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1CC(C2=CC3C=CN=CC3C(NC3CCC(N)CC3)=C2)=CC=C1F
InChIInChI=1S/C22H25FN4/c23-21-6-1-14(9-17(21)12-24)16-10-15-7-8-26-13-20(15)22(11-16)27-19-4-2-18(25)3-5-19/h1,6-8,10-11,13,15,17-20,27H,2-5,9,25H2
InChIKeyDVQPFPHYHGDTKS-UHFFFAOYSA-N
XLogP3.82
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[8-[(4-aminocyclohexyl)amino]-4a,8a-dihydroisoquinolin-6-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile with MolForge

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Related Compounds

6-Fluoro-3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 70903849
2-Fluoro-6-methyl-5-[1-methyl-8-(piperidin-4-ylamino)-1,8a-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile
CID 143967918
3-[8-(Piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 70903948
4-[8-(Piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 89738452

Frequently Asked Questions

What is the IUPAC name of 5-[8-[(4-aminocyclohexyl)amino]-4a,8a-dihydroisoquinolin-6-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 5-[8-[(4-aminocyclohexyl)amino]-4a,8a-dihydroisoquinolin-6-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile (CID 163534310) is 5-[8-[(4-aminocyclohexyl)amino]-4a,8a-dihydroisoquinolin-6-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 5-[8-[(4-aminocyclohexyl)amino]-4a,8a-dihydroisoquinolin-6-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 5-[8-[(4-aminocyclohexyl)amino]-4a,8a-dihydroisoquinolin-6-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile is N#CC1CC(C2=CC3C=CN=CC3C(NC3CCC(N)CC3)=C2)=CC=C1F.
What is the InChIKey of 5-[8-[(4-aminocyclohexyl)amino]-4a,8a-dihydroisoquinolin-6-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is DVQPFPHYHGDTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4/c23-21-6-1-14(9-17(21)12-24)16-10-15-7-8-26-13-20(15)22(11-16)27-19-4-2-18(25)3-5-19/h1,6-8,10-11,13,15,17-20,27H,2-5,9,25H2.
What are the key properties of 5-[8-[(4-aminocyclohexyl)amino]-4a,8a-dihydroisoquinolin-6-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile?
5-[8-[(4-aminocyclohexyl)amino]-4a,8a-dihydroisoquinolin-6-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 364.47 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(4-aminocyclohexyl)amino]-4a,8a-dihydroisoquinolin-6-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 163534310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).