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

C23H27FN4 — CID 143967918

IUPAC2-fluoro-6-methyl-5-[1-methyl-8-(piperidin-4-ylamino)-1,8a-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile
SMILESCC1N=CC=C2C=C(C3=CC=C(F)C(C#N)C3C)C=C(NC3CCNCC3)C21
InChIInChI=1S/C23H27FN4/c1-14-19(3-4-21(24)20(14)13-25)17-11-16-5-10-27-15(2)23(16)22(12-17)28-18-6-8-26-9-7-18/h3-5,10-12,14-15,18,20,23,26,28H,6-9H2,1-2H3
InChIKeyPLQHFZOLVJNSTO-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.74
Rot. Bonds3

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

2-fluoro-6-methyl-5-[1-methyl-8-(piperidin-4-ylamino)-1,8a-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 143967918) has the molecular formula C23H27FN4 and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-fluoro-6-methyl-5-[1-methyl-8-(piperidin-4-ylamino)-1,8a-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name2-fluoro-6-methyl-5-[1-methyl-8-(piperidin-4-ylamino)-1,8a-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile
PubChem CID143967918
Molecular FormulaC23H27FN4
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC Name2-fluoro-6-methyl-5-[1-methyl-8-(piperidin-4-ylamino)-1,8a-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile
SMILESCC1N=CC=C2C=C(C3=CC=C(F)C(C#N)C3C)C=C(NC3CCNCC3)C21
InChIInChI=1S/C23H27FN4/c1-14-19(3-4-21(24)20(14)13-25)17-11-16-5-10-27-15(2)23(16)22(12-17)28-18-6-8-26-9-7-18/h3-5,10-12,14-15,18,20,23,26,28H,6-9H2,1-2H3
InChIKeyPLQHFZOLVJNSTO-UHFFFAOYSA-N
XLogP3.74
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
6-(4-fluoro-3,4-dimethyl-3H-pyridin-5-yl)-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
CID 143968035
7-(6-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-5-N-piperidin-4-yl-3-N-propan-2-yl-6,7-dihydroisoquinoline-3,5-diamine
CID 156342245
5-[8-[(4-Aminocyclohexyl)amino]-4a,8a-dihydroisoquinolin-6-yl]-2-fluorocyclohexa-2,4-diene-1-carbonitrile
CID 163534310
2-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-4-N-piperidin-4-yl-4a,8a-dihydro-1,7-naphthyridine-4,6-diamine
CID 163826234
6-(6-methyl-1,2-dihydropyridin-4-yl)-N-piperidin-4-yl-1,8a-dihydroisoquinolin-8-amine
CID 68244695
6-[(Z)-2-amino-6-methylhept-2-en-4-yl]-N-piperidin-4-yl-4a,8a-dihydroisoquinolin-8-amine
CID 70903809
6-(5-methyl-3,4-dihydropyridin-3-yl)-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
CID 70903866
3-[8-(Piperidin-4-ylamino)-4a,8a-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 70903948
3-[8-[(1-Methylpiperidin-4-yl)amino]-1,7,8,8a-tetrahydroisoquinolin-6-yl]-1,2-dihydropyridine-6-carbonitrile
CID 88905201
(6R)-5-[(4aR)-8-(piperidin-4-ylamino)-1,2,4a,8a-tetrahydroisoquinolin-6-yl]-6-methylcyclohexa-2,4-diene-1-carbonitrile
CID 89738415
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 2-fluoro-6-methyl-5-[1-methyl-8-(piperidin-4-ylamino)-1,8a-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 2-fluoro-6-methyl-5-[1-methyl-8-(piperidin-4-ylamino)-1,8a-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile (CID 143967918) is 2-fluoro-6-methyl-5-[1-methyl-8-(piperidin-4-ylamino)-1,8a-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 2-fluoro-6-methyl-5-[1-methyl-8-(piperidin-4-ylamino)-1,8a-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 2-fluoro-6-methyl-5-[1-methyl-8-(piperidin-4-ylamino)-1,8a-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile is CC1N=CC=C2C=C(C3=CC=C(F)C(C#N)C3C)C=C(NC3CCNCC3)C21.
What is the InChIKey of 2-fluoro-6-methyl-5-[1-methyl-8-(piperidin-4-ylamino)-1,8a-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is PLQHFZOLVJNSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4/c1-14-19(3-4-21(24)20(14)13-25)17-11-16-5-10-27-15(2)23(16)22(12-17)28-18-6-8-26-9-7-18/h3-5,10-12,14-15,18,20,23,26,28H,6-9H2,1-2H3.
What are the key properties of 2-fluoro-6-methyl-5-[1-methyl-8-(piperidin-4-ylamino)-1,8a-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile?
2-fluoro-6-methyl-5-[1-methyl-8-(piperidin-4-ylamino)-1,8a-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 378.50 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-methyl-5-[1-methyl-8-(piperidin-4-ylamino)-1,8a-dihydroisoquinolin-6-yl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 143967918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).