3-[(E)-3-aminoprop-1-enyl]-N-[(1R,2S)-2-fluorocycloheptyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine

C22H25F4N3 — CID 178011678

IUPAC3-[(E)-3-aminoprop-1-enyl]-N-[(1R,2S)-2-fluorocycloheptyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine
SMILESC=C(c1nc(/C=C/CN)cc2c(N[C@@H]3CCCCC[C@@H]3F)cccc12)C(F)(F)F
InChIInChI=1S/C22H25F4N3/c1-14(22(24,25)26)21-16-8-5-11-19(17(16)13-15(28-21)7-6-12-27)29-20-10-4-2-3-9-18(20)23/h5-8,11,13,18,20,29H,1-4,9-10,12,27H2/b7-6+/t18-,20+/m0/s1
InChIKeyHODUCFAXRXZAGO-KQPGTDLCSA-N
MW407.46 g/mol
LogP5.86
Rot. Bonds5

About 3-[(E)-3-aminoprop-1-enyl]-N-[(1R,2S)-2-fluorocycloheptyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine

3-[(E)-3-aminoprop-1-enyl]-N-[(1R,2S)-2-fluorocycloheptyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine (PubChem CID 178011678) has the molecular formula C22H25F4N3 and a molecular weight of 407.46 g/mol. Its IUPAC name is 3-[(E)-3-aminoprop-1-enyl]-N-[(1R,2S)-2-fluorocycloheptyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine.

Molecular Properties

Compound Name3-[(E)-3-aminoprop-1-enyl]-N-[(1R,2S)-2-fluorocycloheptyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine
PubChem CID178011678
Molecular FormulaC22H25F4N3
Molecular Weight407.46 g/mol
Exact Mass407.20
IUPAC Name3-[(E)-3-aminoprop-1-enyl]-N-[(1R,2S)-2-fluorocycloheptyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine
SMILESC=C(c1nc(/C=C/CN)cc2c(N[C@@H]3CCCCC[C@@H]3F)cccc12)C(F)(F)F
InChIInChI=1S/C22H25F4N3/c1-14(22(24,25)26)21-16-8-5-11-19(17(16)13-15(28-21)7-6-12-27)29-20-10-4-2-3-9-18(20)23/h5-8,11,13,18,20,29H,1-4,9-10,12,27H2/b7-6+/t18-,20+/m0/s1
InChIKeyHODUCFAXRXZAGO-KQPGTDLCSA-N
XLogP5.86
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(E)-3-[5-[[(1R,2S)-2-(dimethylamino)cyclopentyl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
CID 178010621
N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-4-methyl-1,3-oxazol-2-amine
CID 178010978
cis-(1R,2S)-1-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-2-N-methylcyclopropane-1,2-dicarboxamide
CID 178011574
3-acetamido-N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]pyrazolidine-4-carboxamide
CID 178011608
N-[(E)-3-[5-[(1,5-dimethylazepan-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-1-methylpyrazole-4-carboxamide
CID 178011241
N-[(E)-3-[5-(2-azaspiro[3.5]nonan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
CID 178009966
N-[(E)-3-[5-[(4-morpholin-4-ylcyclohexyl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
CID 178011409
N-[(E)-3-[5-(5-oxa-2-azaspiro[3.4]octan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
CID 178011210
3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine
CID 178011238
[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid
CID 178010492
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine
CID 178009876
N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide
CID 178011430

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-aminoprop-1-enyl]-N-[(1R,2S)-2-fluorocycloheptyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine?
The IUPAC name of 3-[(E)-3-aminoprop-1-enyl]-N-[(1R,2S)-2-fluorocycloheptyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine (CID 178011678) is 3-[(E)-3-aminoprop-1-enyl]-N-[(1R,2S)-2-fluorocycloheptyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine.
What is the SMILES notation for 3-[(E)-3-aminoprop-1-enyl]-N-[(1R,2S)-2-fluorocycloheptyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine?
The canonical SMILES for 3-[(E)-3-aminoprop-1-enyl]-N-[(1R,2S)-2-fluorocycloheptyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine is C=C(c1nc(/C=C/CN)cc2c(N[C@@H]3CCCCC[C@@H]3F)cccc12)C(F)(F)F.
What is the InChIKey of 3-[(E)-3-aminoprop-1-enyl]-N-[(1R,2S)-2-fluorocycloheptyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine?
The InChIKey is HODUCFAXRXZAGO-KQPGTDLCSA-N. The full InChI is InChI=1S/C22H25F4N3/c1-14(22(24,25)26)21-16-8-5-11-19(17(16)13-15(28-21)7-6-12-27)29-20-10-4-2-3-9-18(20)23/h5-8,11,13,18,20,29H,1-4,9-10,12,27H2/b7-6+/t18-,20+/m0/s1.
What are the key properties of 3-[(E)-3-aminoprop-1-enyl]-N-[(1R,2S)-2-fluorocycloheptyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine?
3-[(E)-3-aminoprop-1-enyl]-N-[(1R,2S)-2-fluorocycloheptyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine has a molecular weight of 407.46 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-aminoprop-1-enyl]-N-[(1R,2S)-2-fluorocycloheptyl]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine is sourced from PubChem (CID 178011678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).