6-fluoro-3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile

C21H23FN4 — CID 70903849

IUPAC6-fluoro-3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(C2=CC3C=CN=CC3C(NC3CCNCC3)=C2)CC=C1F
InChIInChI=1S/C21H23FN4/c22-20-2-1-14(9-17(20)12-23)16-10-15-3-6-25-13-19(15)21(11-16)26-18-4-7-24-8-5-18/h2-3,6,9-11,13-15,18-19,24,26H,1,4-5,7-8H2
InChIKeyYUCLVNBTZKKEST-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.31
Rot. Bonds3

About 6-fluoro-3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile

6-fluoro-3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 70903849) has the molecular formula C21H23FN4 and a molecular weight of 350.44 g/mol. Its IUPAC name is 6-fluoro-3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name6-fluoro-3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID70903849
Molecular FormulaC21H23FN4
Molecular Weight350.44 g/mol
Exact Mass350.19
IUPAC Name6-fluoro-3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(C2=CC3C=CN=CC3C(NC3CCNCC3)=C2)CC=C1F
InChIInChI=1S/C21H23FN4/c22-20-2-1-14(9-17(20)12-23)16-10-15-3-6-25-13-19(15)21(11-16)26-18-4-7-24-8-5-18/h2-3,6,9-11,13-15,18-19,24,26H,1,4-5,7-8H2
InChIKeyYUCLVNBTZKKEST-UHFFFAOYSA-N
XLogP3.31
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 6-fluoro-3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 70903849) is 6-fluoro-3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 6-fluoro-3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 6-fluoro-3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile is N#CC1=CC(C2=CC3C=CN=CC3C(NC3CCNCC3)=C2)CC=C1F.
What is the InChIKey of 6-fluoro-3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is YUCLVNBTZKKEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4/c22-20-2-1-14(9-17(20)12-23)16-10-15-3-6-25-13-19(15)21(11-16)26-18-4-7-24-8-5-18/h2-3,6,9-11,13-15,18-19,24,26H,1,4-5,7-8H2.
What are the key properties of 6-fluoro-3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
6-fluoro-3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 350.44 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[8-(piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 70903849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).