(3R)-1-(cyclobutylmethyl)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxypiperidin-2-one

C21H30N2O4 — CID 95210595

IUPAC(3R)-1-(cyclobutylmethyl)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxypiperidin-2-one
SMILESO=C1N(CC2CCC2)CCC[C@@]1(O)CNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H30N2O4/c24-20-21(25,8-2-9-23(20)14-16-4-1-5-16)15-22-13-17-6-7-18-19(12-17)27-11-3-10-26-18/h6-7,12,16,22,25H,1-5,8-11,13-15H2/t21-/m1/s1
InChIKeyBWLLYKOIEGJIQU-OAQYLSRUSA-N
MW374.48 g/mol
LogP2.09
Rot. Bonds6

About (3R)-1-(cyclobutylmethyl)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxypiperidin-2-one

(3R)-1-(cyclobutylmethyl)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxypiperidin-2-one (PubChem CID 95210595) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is (3R)-1-(cyclobutylmethyl)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name(3R)-1-(cyclobutylmethyl)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxypiperidin-2-one
PubChem CID95210595
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name(3R)-1-(cyclobutylmethyl)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxypiperidin-2-one
SMILESO=C1N(CC2CCC2)CCC[C@@]1(O)CNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H30N2O4/c24-20-21(25,8-2-9-23(20)14-16-4-1-5-16)15-22-13-17-6-7-18-19(12-17)27-11-3-10-26-18/h6-7,12,16,22,25H,1-5,8-11,13-15H2/t21-/m1/s1
InChIKeyBWLLYKOIEGJIQU-OAQYLSRUSA-N
XLogP2.09
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-1-(cyclobutylmethyl)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxypiperidin-2-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

3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
CID 56755449
(3R)-1-(cyclobutylmethyl)-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 42460789
(3R)-1-(cyclohexylmethyl)-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 26397324
1-(cyclobutylmethyl)-3-[(cyclohexylmethylamino)methyl]-3-hydroxypiperidin-2-one
CID 45237725
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[(2-methylprop-2-enylamino)methyl]piperidin-2-one
CID 25305646
1-(cyclobutylmethyl)-3-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 45181275
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
CID 115225690
(3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 42508110
(3S)-1-(cyclohexylmethyl)-3-hydroxy-3-[[(3-phenyl-1H-1,2,4-triazol-5-yl)methylamino]methyl]piperidin-2-one
CID 26390914
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60870505
1-(cyclohexylmethyl)-3-hydroxy-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]piperidin-2-one
CID 45203879

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(cyclobutylmethyl)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of (3R)-1-(cyclobutylmethyl)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxypiperidin-2-one (CID 95210595) is (3R)-1-(cyclobutylmethyl)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for (3R)-1-(cyclobutylmethyl)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for (3R)-1-(cyclobutylmethyl)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxypiperidin-2-one is O=C1N(CC2CCC2)CCC[C@@]1(O)CNCc1ccc2c(c1)OCCCO2.
What is the InChIKey of (3R)-1-(cyclobutylmethyl)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is BWLLYKOIEGJIQU-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H30N2O4/c24-20-21(25,8-2-9-23(20)14-16-4-1-5-16)15-22-13-17-6-7-18-19(12-17)27-11-3-10-26-18/h6-7,12,16,22,25H,1-5,8-11,13-15H2/t21-/m1/s1.
What are the key properties of (3R)-1-(cyclobutylmethyl)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxypiperidin-2-one?
(3R)-1-(cyclobutylmethyl)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 374.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(cyclobutylmethyl)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 95210595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).