N-[4-fluoro-1-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-3-[(E)-2-methylbut-1-enyl]pyrrol-2-yl]propan-2-imine

C26H33F2N3O — CID 166698229

IUPACN-[4-fluoro-1-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-3-[(E)-2-methylbut-1-enyl]pyrrol-2-yl]propan-2-imine
SMILESCC/C(C)=C/c1c(F)cn(C2CCC(Oc3ccc(F)c4c3CNCC4)C2)c1N=C(C)C
InChIInChI=1S/C26H33F2N3O/c1-5-17(4)12-21-24(28)15-31(26(21)30-16(2)3)18-6-7-19(13-18)32-25-9-8-23(27)20-10-11-29-14-22(20)25/h8-9,12,15,18-19,29H,5-7,10-11,13-14H2,1-4H3/b17-12+
InChIKeySJNFFYFVXBFKQJ-SFQUDFHCSA-N
MW441.57 g/mol
LogP6.51
Rot. Bonds6

About N-[4-fluoro-1-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-3-[(E)-2-methylbut-1-enyl]pyrrol-2-yl]propan-2-imine

N-[4-fluoro-1-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-3-[(E)-2-methylbut-1-enyl]pyrrol-2-yl]propan-2-imine (PubChem CID 166698229) has the molecular formula C26H33F2N3O and a molecular weight of 441.57 g/mol. Its IUPAC name is N-[4-fluoro-1-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-3-[(E)-2-methylbut-1-enyl]pyrrol-2-yl]propan-2-imine.

Molecular Properties

Compound NameN-[4-fluoro-1-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-3-[(E)-2-methylbut-1-enyl]pyrrol-2-yl]propan-2-imine
PubChem CID166698229
Molecular FormulaC26H33F2N3O
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC NameN-[4-fluoro-1-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-3-[(E)-2-methylbut-1-enyl]pyrrol-2-yl]propan-2-imine
SMILESCC/C(C)=C/c1c(F)cn(C2CCC(Oc3ccc(F)c4c3CNCC4)C2)c1N=C(C)C
InChIInChI=1S/C26H33F2N3O/c1-5-17(4)12-21-24(28)15-31(26(21)30-16(2)3)18-6-7-19(13-18)32-25-9-8-23(27)20-10-11-29-14-22(20)25/h8-9,12,15,18-19,29H,5-7,10-11,13-14H2,1-4H3/b17-12+
InChIKeySJNFFYFVXBFKQJ-SFQUDFHCSA-N
XLogP6.51
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[4-fluoro-1-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-3-[(E)-2-methylbut-1-enyl]pyrrol-2-yl]propan-2-imine with MolForge

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Related Compounds

7-[(1S)-3-[(6-ethyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-amine
CID 166698294
4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-N,N-dimethylcyclohexan-1-amine
CID 139677462
5-fluoro-7-[4-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166698160
5-(3-methylcyclopentyl)oxy-1,2,3,4-tetrahydroisoquinoline
CID 115076188
8-(3-methylcyclopentyl)oxy-1,2,3,4-tetrahydroisoquinoline
CID 115076747
1-bromo-2,3-difluoro-4-(3-propylcyclopentyl)oxybenzene
CID 118362130
1-cyclobutyloxy-2,3,4-trifluorobenzene
CID 155030976
N-cyclopentyl-5-methoxy-1,2,3,4-tetrahydroisoquinolin-8-amine
CID 82582832
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-fluorobenzoate
CID 5147770
5-(1-methylpiperidin-3-yl)oxy-1,2,3,4-tetrahydroisoquinoline
CID 115076283
(E)-N-[(3-chlorophenyl)methoxy]-1-[(1R,3S)-3-[2-fluoro-4-(2-methylprop-1-enyl)phenoxy]cyclopentyl]ethanimine
CID 59062273
3-[4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]piperidin-1-yl]-N-methyl-N-pyridin-3-ylpropanamide
CID 139712203

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-1-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-3-[(E)-2-methylbut-1-enyl]pyrrol-2-yl]propan-2-imine?
The IUPAC name of N-[4-fluoro-1-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-3-[(E)-2-methylbut-1-enyl]pyrrol-2-yl]propan-2-imine (CID 166698229) is N-[4-fluoro-1-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-3-[(E)-2-methylbut-1-enyl]pyrrol-2-yl]propan-2-imine.
What is the SMILES notation for N-[4-fluoro-1-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-3-[(E)-2-methylbut-1-enyl]pyrrol-2-yl]propan-2-imine?
The canonical SMILES for N-[4-fluoro-1-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-3-[(E)-2-methylbut-1-enyl]pyrrol-2-yl]propan-2-imine is CC/C(C)=C/c1c(F)cn(C2CCC(Oc3ccc(F)c4c3CNCC4)C2)c1N=C(C)C.
What is the InChIKey of N-[4-fluoro-1-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-3-[(E)-2-methylbut-1-enyl]pyrrol-2-yl]propan-2-imine?
The InChIKey is SJNFFYFVXBFKQJ-SFQUDFHCSA-N. The full InChI is InChI=1S/C26H33F2N3O/c1-5-17(4)12-21-24(28)15-31(26(21)30-16(2)3)18-6-7-19(13-18)32-25-9-8-23(27)20-10-11-29-14-22(20)25/h8-9,12,15,18-19,29H,5-7,10-11,13-14H2,1-4H3/b17-12+.
What are the key properties of N-[4-fluoro-1-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-3-[(E)-2-methylbut-1-enyl]pyrrol-2-yl]propan-2-imine?
N-[4-fluoro-1-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-3-[(E)-2-methylbut-1-enyl]pyrrol-2-yl]propan-2-imine has a molecular weight of 441.57 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-1-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]cyclopentyl]-3-[(E)-2-methylbut-1-enyl]pyrrol-2-yl]propan-2-imine is sourced from PubChem (CID 166698229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).