6-fluoro-3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile

C21H23FN4 — CID 70903910

IUPAC6-fluoro-3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=C(c2cc(NC3CCNCC3)c3c(c2)=CCNC=3)C=CC1F
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/h1-3,9-11,13,17-18,20,24-26H,4-8H2
InChIKeyJGEMMHXEEOKCAM-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.40
Rot. Bonds3

About 6-fluoro-3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile

6-fluoro-3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 70903910) 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)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-fluoro-3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile
PubChem CID70903910
Molecular FormulaC21H23FN4
Molecular Weight350.44 g/mol
Exact Mass350.19
IUPAC Name6-fluoro-3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=C(c2cc(NC3CCNCC3)c3c(c2)=CCNC=3)C=CC1F
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/h1-3,9-11,13,17-18,20,24-26H,4-8H2
InChIKeyJGEMMHXEEOKCAM-UHFFFAOYSA-N
XLogP1.40
TPSA59.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-fluoro-3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile (CID 70903910) is 6-fluoro-3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-fluoro-3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-fluoro-3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile is N#CC1C=C(c2cc(NC3CCNCC3)c3c(c2)=CCNC=3)C=CC1F.
What is the InChIKey of 6-fluoro-3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is JGEMMHXEEOKCAM-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/h1-3,9-11,13,17-18,20,24-26H,4-8H2.
What are the key properties of 6-fluoro-3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile?
6-fluoro-3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 350.44 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 70903910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).