6-fluoro-3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile

C21H23FN4O — CID 70903859

IUPAC6-fluoro-3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(c2cc(NC3CCN(O)CC3)c3c(c2)=CCNC=3)CC=C1F
InChIInChI=1S/C21H23FN4O/c22-20-2-1-14(9-17(20)12-23)16-10-15-3-6-24-13-19(15)21(11-16)25-18-4-7-26(27)8-5-18/h2-3,9-11,13-14,18,24-25,27H,1,4-8H2
InChIKeyBMAKIIQWXNOXHY-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.86
Rot. Bonds3

About 6-fluoro-3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile

6-fluoro-3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 70903859) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 6-fluoro-3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name6-fluoro-3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID70903859
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name6-fluoro-3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(c2cc(NC3CCN(O)CC3)c3c(c2)=CCNC=3)CC=C1F
InChIInChI=1S/C21H23FN4O/c22-20-2-1-14(9-17(20)12-23)16-10-15-3-6-24-13-19(15)21(11-16)25-18-4-7-26(27)8-5-18/h2-3,9-11,13-14,18,24-25,27H,1,4-8H2
InChIKeyBMAKIIQWXNOXHY-UHFFFAOYSA-N
XLogP1.86
TPSA71.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[8-(Piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]-6-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile
CID 70903841
6-Fluoro-3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile
CID 70903910
6-Fluoro-3-[8-(piperidin-4-ylamino)-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 70903927
6-Fluoro-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 70903970
4-Fluoro-3-[8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 70904057
2-[4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-dien-1-yl]acetonitrile
CID 89085443
3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
CID 89085504
3-[8-[(1-Hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 88905228
4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 89085509
3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 89085516

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 6-fluoro-3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 70903859) is 6-fluoro-3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 6-fluoro-3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 6-fluoro-3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile is N#CC1=CC(c2cc(NC3CCN(O)CC3)c3c(c2)=CCNC=3)CC=C1F.
What is the InChIKey of 6-fluoro-3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is BMAKIIQWXNOXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c22-20-2-1-14(9-17(20)12-23)16-10-15-3-6-24-13-19(15)21(11-16)25-18-4-7-26(27)8-5-18/h2-3,9-11,13-14,18,24-25,27H,1,4-8H2.
What are the key properties of 6-fluoro-3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile?
6-fluoro-3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 366.44 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[8-[(1-hydroxypiperidin-4-yl)amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 70903859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).