4-fluoro-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile

C21H25FN4 — CID 70904057

IUPAC4-fluoro-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(C2=CC3C=CNCC3C(NC3CCNCC3)=C2)C(F)C=C1
InChIInChI=1S/C21H25FN4/c22-20-2-1-14(12-23)9-18(20)16-10-15-3-6-25-13-19(15)21(11-16)26-17-4-7-24-8-5-17/h1-3,6,9-11,15,17-20,24-26H,4-5,7-8,13H2
InChIKeyVAXZHEIMHHOKRT-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.48
Rot. Bonds3

About 4-fluoro-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile

4-fluoro-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 70904057) has the molecular formula C21H25FN4 and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-fluoro-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-fluoro-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID70904057
Molecular FormulaC21H25FN4
Molecular Weight352.46 g/mol
Exact Mass352.21
IUPAC Name4-fluoro-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(C2=CC3C=CNCC3C(NC3CCNCC3)=C2)C(F)C=C1
InChIInChI=1S/C21H25FN4/c22-20-2-1-14(12-23)9-18(20)16-10-15-3-6-25-13-19(15)21(11-16)26-17-4-7-24-8-5-17/h1-3,6,9-11,15,17-20,24-26H,4-5,7-8,13H2
InChIKeyVAXZHEIMHHOKRT-UHFFFAOYSA-N
XLogP2.48
TPSA59.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-fluoro-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 70904057) is 4-fluoro-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-fluoro-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-fluoro-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile is N#CC1=CC(C2=CC3C=CNCC3C(NC3CCNCC3)=C2)C(F)C=C1.
What is the InChIKey of 4-fluoro-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is VAXZHEIMHHOKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4/c22-20-2-1-14(12-23)9-18(20)16-10-15-3-6-25-13-19(15)21(11-16)26-17-4-7-24-8-5-17/h1-3,6,9-11,15,17-20,24-26H,4-5,7-8,13H2.
What are the key properties of 4-fluoro-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
4-fluoro-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 352.46 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 70904057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).