2-cyclopentyl-6-[(2-fluoro-4-prop-2-enimidoylphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one;N-methylmethanamine

C27H34FN3O — CID 144950796

IUPAC2-cyclopentyl-6-[(2-fluoro-4-prop-2-enimidoylphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one;N-methylmethanamine
SMILESCNC.[H]/N=C(\C=C)c1ccc(Cc2cc3c(c(C)c2C)CN(C2CCCC2)C3=O)c(F)c1
InChIInChI=1S/C25H27FN2O.C2H7N/c1-4-24(27)18-10-9-17(23(26)13-18)11-19-12-21-22(16(3)15(19)2)14-28(25(21)29)20-7-5-6-8-20;1-3-2/h4,9-10,12-13,20,27H,1,5-8,11,14H2,2-3H3;3H,1-2H3/b27-24+;
InChIKeyCQWAXIZPMXTDAT-KYYAMWDPSA-N
MW435.59 g/mol
LogP5.32
Rot. Bonds5

About 2-cyclopentyl-6-[(2-fluoro-4-prop-2-enimidoylphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one;N-methylmethanamine

2-cyclopentyl-6-[(2-fluoro-4-prop-2-enimidoylphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one;N-methylmethanamine (PubChem CID 144950796) has the molecular formula C27H34FN3O and a molecular weight of 435.59 g/mol. Its IUPAC name is 2-cyclopentyl-6-[(2-fluoro-4-prop-2-enimidoylphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one;N-methylmethanamine.

Molecular Properties

Compound Name2-cyclopentyl-6-[(2-fluoro-4-prop-2-enimidoylphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one;N-methylmethanamine
PubChem CID144950796
Molecular FormulaC27H34FN3O
Molecular Weight435.59 g/mol
Exact Mass435.27
IUPAC Name2-cyclopentyl-6-[(2-fluoro-4-prop-2-enimidoylphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one;N-methylmethanamine
SMILESCNC.[H]/N=C(\C=C)c1ccc(Cc2cc3c(c(C)c2C)CN(C2CCCC2)C3=O)c(F)c1
InChIInChI=1S/C25H27FN2O.C2H7N/c1-4-24(27)18-10-9-17(23(26)13-18)11-19-12-21-22(16(3)15(19)2)14-28(25(21)29)20-7-5-6-8-20;1-3-2/h4,9-10,12-13,20,27H,1,5-8,11,14H2,2-3H3;3H,1-2H3/b27-24+;
InChIKeyCQWAXIZPMXTDAT-KYYAMWDPSA-N
XLogP5.32
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide
CID 118468295
2-cyclopentyl-5-methyl-6-[[4-[(E)-1-(methylamino)prop-1-en-2-yl]phenyl]methyl]-3H-isoindol-1-one
CID 144950833
2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
CID 118468393
6-cyclohexyl-3-[(2,3-difluorophenyl)methyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 142597982
4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one
CID 123872834
4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 146614246
6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one
CID 118468202
N-[(6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-4-fluorobenzamide
CID 56875170
2-cyclohexyl-4-fluoro-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 144950890
2-cyclohexyl-4-ethenyl-3H-isoindol-1-one
CID 172876105
4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one
CID 118468192
6-cyclohexyl-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 142597987

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-6-[(2-fluoro-4-prop-2-enimidoylphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one;N-methylmethanamine?
The IUPAC name of 2-cyclopentyl-6-[(2-fluoro-4-prop-2-enimidoylphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one;N-methylmethanamine (CID 144950796) is 2-cyclopentyl-6-[(2-fluoro-4-prop-2-enimidoylphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one;N-methylmethanamine.
What is the SMILES notation for 2-cyclopentyl-6-[(2-fluoro-4-prop-2-enimidoylphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one;N-methylmethanamine?
The canonical SMILES for 2-cyclopentyl-6-[(2-fluoro-4-prop-2-enimidoylphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one;N-methylmethanamine is CNC.[H]/N=C(\C=C)c1ccc(Cc2cc3c(c(C)c2C)CN(C2CCCC2)C3=O)c(F)c1.
What is the InChIKey of 2-cyclopentyl-6-[(2-fluoro-4-prop-2-enimidoylphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one;N-methylmethanamine?
The InChIKey is CQWAXIZPMXTDAT-KYYAMWDPSA-N. The full InChI is InChI=1S/C25H27FN2O.C2H7N/c1-4-24(27)18-10-9-17(23(26)13-18)11-19-12-21-22(16(3)15(19)2)14-28(25(21)29)20-7-5-6-8-20;1-3-2/h4,9-10,12-13,20,27H,1,5-8,11,14H2,2-3H3;3H,1-2H3/b27-24+;.
What are the key properties of 2-cyclopentyl-6-[(2-fluoro-4-prop-2-enimidoylphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one;N-methylmethanamine?
2-cyclopentyl-6-[(2-fluoro-4-prop-2-enimidoylphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one;N-methylmethanamine has a molecular weight of 435.59 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-6-[(2-fluoro-4-prop-2-enimidoylphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one;N-methylmethanamine is sourced from PubChem (CID 144950796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).