(3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one

C21H24N2O2 — CID 92574946

IUPAC(3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESO=C1N[C@]2(CCc3ccccc31)CN(Cc1ccccc1)C[C@H]2CO
InChIInChI=1S/C21H24N2O2/c24-14-18-13-23(12-16-6-2-1-3-7-16)15-21(18)11-10-17-8-4-5-9-19(17)20(25)22-21/h1-9,18,24H,10-15H2,(H,22,25)/t18-,21+/m0/s1
InChIKeyUWGMFJJLZBFKFM-GHTZIAJQSA-N
MW336.43 g/mol
LogP2.23
Rot. Bonds3

About (3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one

(3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (PubChem CID 92574946) has the molecular formula C21H24N2O2 and a molecular weight of 336.43 g/mol. Its IUPAC name is (3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
PubChem CID92574946
Molecular FormulaC21H24N2O2
Molecular Weight336.43 g/mol
Exact Mass336.18
IUPAC Name(3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESO=C1N[C@]2(CCc3ccccc31)CN(Cc1ccccc1)C[C@H]2CO
InChIInChI=1S/C21H24N2O2/c24-14-18-13-23(12-16-6-2-1-3-7-16)15-21(18)11-10-17-8-4-5-9-19(17)20(25)22-21/h1-9,18,24H,10-15H2,(H,22,25)/t18-,21+/m0/s1
InChIKeyUWGMFJJLZBFKFM-GHTZIAJQSA-N
XLogP2.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4'R)-4'-(hydroxymethyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92559433
(3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide
CID 95797126
(3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92574801
[(4S)-2-benzyl-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 99728174
(3S,3'S)-1'-benzyl-3'-phenylmethoxyspiro[2,4-dihydroisoquinoline-3,4'-piperidine]-1-one
CID 156793456
[1-benzyl-4-(hydroxymethyl)-4-methylpyrrolidin-3-yl]methanol
CID 130151390
(3R,3'S)-1'-[(2,5-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide
CID 95797071
[(3R,4R)-1-benzyl-4-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
CID 124678781
(3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide
CID 95797164
(8-benzyl-8-azaspiro[4.5]decan-10-yl)methanol
CID 22495756
2-[(3aR,11aR)-2-benzyl-3a-methyl-5,11-dioxo-1,3,4,11a-tetrahydropyrrolo[3,4-c][1,5]benzodiazocin-10-yl]-N,N-dimethylacetamide
CID 95802610
(3S,3'R)-N,N-dimethyl-1'-[(5-methylfuran-2-yl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide
CID 95797163

Frequently Asked Questions

What is the IUPAC name of (3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (CID 92574946) is (3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is O=C1N[C@]2(CCc3ccccc31)CN(Cc1ccccc1)C[C@H]2CO.
What is the InChIKey of (3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The InChIKey is UWGMFJJLZBFKFM-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-14-18-13-23(12-16-6-2-1-3-7-16)15-21(18)11-10-17-8-4-5-9-19(17)20(25)22-21/h1-9,18,24H,10-15H2,(H,22,25)/t18-,21+/m0/s1.
What are the key properties of (3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
(3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one has a molecular weight of 336.43 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 92574946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).