4-(4-fluorophenyl)-6-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1H-benzo[f]isoindol-3-one

C26H21FN2O2 — CID 139827003

IUPAC4-(4-fluorophenyl)-6-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1H-benzo[f]isoindol-3-one
SMILESCOc1ccc2c(C)c3c(c(-c4ccc(F)cc4)c2c1)C(=O)N(Cc1ccncc1)C3
InChIInChI=1S/C26H21FN2O2/c1-16-21-8-7-20(31-2)13-22(21)24(18-3-5-19(27)6-4-18)25-23(16)15-29(26(25)30)14-17-9-11-28-12-10-17/h3-13H,14-15H2,1-2H3
InChIKeyPRAFFKUCXXOASA-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.51
Rot. Bonds4

About 4-(4-fluorophenyl)-6-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1H-benzo[f]isoindol-3-one

4-(4-fluorophenyl)-6-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1H-benzo[f]isoindol-3-one (PubChem CID 139827003) has the molecular formula C26H21FN2O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1H-benzo[f]isoindol-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1H-benzo[f]isoindol-3-one
PubChem CID139827003
Molecular FormulaC26H21FN2O2
Molecular Weight412.46 g/mol
Exact Mass412.16
IUPAC Name4-(4-fluorophenyl)-6-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1H-benzo[f]isoindol-3-one
SMILESCOc1ccc2c(C)c3c(c(-c4ccc(F)cc4)c2c1)C(=O)N(Cc1ccncc1)C3
InChIInChI=1S/C26H21FN2O2/c1-16-21-8-7-20(31-2)13-22(21)24(18-3-5-19(27)6-4-18)25-23(16)15-29(26(25)30)14-17-9-11-28-12-10-17/h3-13H,14-15H2,1-2H3
InChIKeyPRAFFKUCXXOASA-UHFFFAOYSA-N
XLogP5.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-fluorophenyl)-7-(pyridin-4-ylmethyl)-6H-[1,3]benzodioxolo[6,5-f]isoindol-8-one;hydrochloride
CID 139827024
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinoxalin-8-one
CID 135410954
3,10,17,24-tetrakis[(4-methoxyphenyl)methyl]-3,10,17,24-tetrazapentacyclo[24.2.2.25,8.212,15.219,22]hexatriaconta-1(29),5,7,12,14,19(32),20,22(31),26(30),27,33,35-dodecaene-2,9,16,23-tetrone
CID 132575390
6-fluoro-4-(4-fluorophenyl)-2-(pyridin-4-ylmethyl)benzo[f]isoindole-1,3-dione
CID 139827074
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108642937
2-chloro-6-[(4-methoxyphenyl)methyl]-4-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129071703
5-[(4-fluorophenyl)methyl]-11-pyridin-4-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
CID 142565222
7-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 177261613
2-[(4-fluorophenyl)methyl]-9-phenyl-3H-pyrrolo[3,4-b]quinolin-1-one
CID 15669484
6-fluoro-7-iodo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 130430905
1-(4-fluoro-2-pyridin-4-ylphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 118676065
7-[(4-fluorophenyl)methyl]-5,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 136654920

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1H-benzo[f]isoindol-3-one?
The IUPAC name of 4-(4-fluorophenyl)-6-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1H-benzo[f]isoindol-3-one (CID 139827003) is 4-(4-fluorophenyl)-6-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1H-benzo[f]isoindol-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-6-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1H-benzo[f]isoindol-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-6-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1H-benzo[f]isoindol-3-one is COc1ccc2c(C)c3c(c(-c4ccc(F)cc4)c2c1)C(=O)N(Cc1ccncc1)C3.
What is the InChIKey of 4-(4-fluorophenyl)-6-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1H-benzo[f]isoindol-3-one?
The InChIKey is PRAFFKUCXXOASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O2/c1-16-21-8-7-20(31-2)13-22(21)24(18-3-5-19(27)6-4-18)25-23(16)15-29(26(25)30)14-17-9-11-28-12-10-17/h3-13H,14-15H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-6-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1H-benzo[f]isoindol-3-one?
4-(4-fluorophenyl)-6-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1H-benzo[f]isoindol-3-one has a molecular weight of 412.46 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-methoxy-9-methyl-2-(pyridin-4-ylmethyl)-1H-benzo[f]isoindol-3-one is sourced from PubChem (CID 139827003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).