6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one

C25H32N2O3 — CID 135308007

IUPAC6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESCCCN1CC[C@H](COc2ccc3c(c2)C(=O)NC3)[C@H](c2ccc(OC)cc2)CC1
InChIInChI=1S/C25H32N2O3/c1-3-12-27-13-10-20(23(11-14-27)18-4-7-21(29-2)8-5-18)17-30-22-9-6-19-16-26-25(28)24(19)15-22/h4-9,15,20,23H,3,10-14,16-17H2,1-2H3,(H,26,28)/t20-,23+/m1/s1
InChIKeyUSPDYYBRYLRDIZ-OFNKIYASSA-N
MW408.54 g/mol
LogP4.22
Rot. Bonds7

About 6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one

6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 135308007) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one
PubChem CID135308007
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESCCCN1CC[C@H](COc2ccc3c(c2)C(=O)NC3)[C@H](c2ccc(OC)cc2)CC1
InChIInChI=1S/C25H32N2O3/c1-3-12-27-13-10-20(23(11-14-27)18-4-7-21(29-2)8-5-18)17-30-22-9-6-19-16-26-25(28)24(19)15-22/h4-9,15,20,23H,3,10-14,16-17H2,1-2H3,(H,26,28)/t20-,23+/m1/s1
InChIKeyUSPDYYBRYLRDIZ-OFNKIYASSA-N
XLogP4.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one (CID 135308007) is 6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one is CCCN1CC[C@H](COc2ccc3c(c2)C(=O)NC3)[C@H](c2ccc(OC)cc2)CC1.
What is the InChIKey of 6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is USPDYYBRYLRDIZ-OFNKIYASSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-3-12-27-13-10-20(23(11-14-27)18-4-7-21(29-2)8-5-18)17-30-22-9-6-19-16-26-25(28)24(19)15-22/h4-9,15,20,23H,3,10-14,16-17H2,1-2H3,(H,26,28)/t20-,23+/m1/s1.
What are the key properties of 6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one?
6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 408.54 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 135308007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).