5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one

C25H32N2O4 — CID 134787075

IUPAC5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCOc1ccc(OCC(O)CN2CCC(=O)N(C3CCCC3)Cc3ccccc32)cc1
InChIInChI=1S/C25H32N2O4/c1-30-22-10-12-23(13-11-22)31-18-21(28)17-26-15-14-25(29)27(20-7-3-4-8-20)16-19-6-2-5-9-24(19)26/h2,5-6,9-13,20-21,28H,3-4,7-8,14-18H2,1H3
InChIKeyAAUWBVLBGDKIAE-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.62
Rot. Bonds7

About 5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one

5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one (PubChem CID 134787075) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one.

Molecular Properties

Compound Name5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one
PubChem CID134787075
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCOc1ccc(OCC(O)CN2CCC(=O)N(C3CCCC3)Cc3ccccc32)cc1
InChIInChI=1S/C25H32N2O4/c1-30-22-10-12-23(13-11-22)31-18-21(28)17-26-15-14-25(29)27(20-7-3-4-8-20)16-19-6-2-5-9-24(19)26/h2,5-6,9-13,20-21,28H,3-4,7-8,14-18H2,1H3
InChIKeyAAUWBVLBGDKIAE-UHFFFAOYSA-N
XLogP3.62
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70655995
1-(2,3-dihydroindol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 3350158
1-(2,3-dihydroindol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride
CID 138959492
ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate
CID 67151499
5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 52939504
1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one
CID 134787018
5-cyclopropyl-8-fluoro-1-[2-hydroxy-3-(4-methylsulfonylphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70655738
1-(2,3-dihydroindol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 138959489
(2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol
CID 100822983
1-(2,3-dihydroindol-1-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 19133022
8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134786761
1-(cyclobutanecarbonyl)-5-cyclopentyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134786724

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The IUPAC name of 5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one (CID 134787075) is 5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one.
What is the SMILES notation for 5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The canonical SMILES for 5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one is COc1ccc(OCC(O)CN2CCC(=O)N(C3CCCC3)Cc3ccccc32)cc1.
What is the InChIKey of 5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The InChIKey is AAUWBVLBGDKIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-30-22-10-12-23(13-11-22)31-18-21(28)17-26-15-14-25(29)27(20-7-3-4-8-20)16-19-6-2-5-9-24(19)26/h2,5-6,9-13,20-21,28H,3-4,7-8,14-18H2,1H3.
What are the key properties of 5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one has a molecular weight of 424.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one is sourced from PubChem (CID 134787075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).