7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one

C24H23ClN2O2 — CID 70328853

IUPAC7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCN(C)Cc1cc(Cl)c2c(c1)CN(Cc1ccc(Oc3ccccc3)cc1)C2=O
InChIInChI=1S/C24H23ClN2O2/c1-26(2)14-18-12-19-16-27(24(28)23(19)22(25)13-18)15-17-8-10-21(11-9-17)29-20-6-4-3-5-7-20/h3-13H,14-16H2,1-2H3
InChIKeyHKXDCAPFCIYVGR-UHFFFAOYSA-N
MW406.91 g/mol
LogP5.35
Rot. Bonds6

About 7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one

7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 70328853) has the molecular formula C24H23ClN2O2 and a molecular weight of 406.91 g/mol. Its IUPAC name is 7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID70328853
Molecular FormulaC24H23ClN2O2
Molecular Weight406.91 g/mol
Exact Mass406.14
IUPAC Name7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCN(C)Cc1cc(Cl)c2c(c1)CN(Cc1ccc(Oc3ccccc3)cc1)C2=O
InChIInChI=1S/C24H23ClN2O2/c1-26(2)14-18-12-19-16-27(24(28)23(19)22(25)13-18)15-17-8-10-21(11-9-17)29-20-6-4-3-5-7-20/h3-13H,14-16H2,1-2H3
InChIKeyHKXDCAPFCIYVGR-UHFFFAOYSA-N
XLogP5.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane
CID 90733514
5-[(N-ethylanilino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 69367191
7-chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one;ethane
CID 143187903
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-7-methyl-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one
CID 11583307
7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
CID 70328235
5-[(benzylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11539451
5-chloro-7-iodo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 67252143
2-[(4-chlorophenyl)methyl]-5-methoxy-7-methyl-3H-isoindol-1-one
CID 70315451
2-benzyl-5-fluoro-7-methyl-3H-isoindol-1-one;ethane
CID 91183903
N-methyl-N-[(4-phenoxyphenyl)methyl]-1-phenylmethanamine
CID 54074832
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one
CID 71461385
(3Z,4E)-3-(1-chloroethylidene)-4-(2-methylprop-2-enylidene)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
CID 143188042

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one (CID 70328853) is 7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one is CN(C)Cc1cc(Cl)c2c(c1)CN(Cc1ccc(Oc3ccccc3)cc1)C2=O.
What is the InChIKey of 7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is HKXDCAPFCIYVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2/c1-26(2)14-18-12-19-16-27(24(28)23(19)22(25)13-18)15-17-8-10-21(11-9-17)29-20-6-4-3-5-7-20/h3-13H,14-16H2,1-2H3.
What are the key properties of 7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one?
7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 406.91 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[(dimethylamino)methyl]-2-[(4-phenoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 70328853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).