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

C20H24N2O2S — CID 92559433

IUPAC(3S,4'R)-4'-(hydroxymethyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESCc1ccc(CN2C[C@@H](CO)[C@@]3(CCc4ccccc4C(=O)N3)C2)s1
InChIInChI=1S/C20H24N2O2S/c1-14-6-7-17(25-14)11-22-10-16(12-23)20(13-22)9-8-15-4-2-3-5-18(15)19(24)21-20/h2-7,16,23H,8-13H2,1H3,(H,21,24)/t16-,20+/m0/s1
InChIKeyIEIJJALBBYKNQI-OXJNMPFZSA-N
MW356.49 g/mol
LogP2.60
Rot. Bonds3

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

(3S,4'R)-4'-(hydroxymethyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (PubChem CID 92559433) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is (3S,4'R)-4'-(hydroxymethyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3S,4'R)-4'-(hydroxymethyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
PubChem CID92559433
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name(3S,4'R)-4'-(hydroxymethyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESCc1ccc(CN2C[C@@H](CO)[C@@]3(CCc4ccccc4C(=O)N3)C2)s1
InChIInChI=1S/C20H24N2O2S/c1-14-6-7-17(25-14)11-22-10-16(12-23)20(13-22)9-8-15-4-2-3-5-18(15)19(24)21-20/h2-7,16,23H,8-13H2,1H3,(H,21,24)/t16-,20+/m0/s1
InChIKeyIEIJJALBBYKNQI-OXJNMPFZSA-N
XLogP2.60
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4'R)-4'-(hydroxymethyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4'R)-4'-(hydroxymethyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The IUPAC name of (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) is (3S,4'R)-4'-(hydroxymethyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3S,4'R)-4'-(hydroxymethyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3S,4'R)-4'-(hydroxymethyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is Cc1ccc(CN2C[C@@H](CO)[C@@]3(CCc4ccccc4C(=O)N3)C2)s1.
What is the InChIKey of (3S,4'R)-4'-(hydroxymethyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The InChIKey is IEIJJALBBYKNQI-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-14-6-7-17(25-14)11-22-10-16(12-23)20(13-22)9-8-15-4-2-3-5-18(15)19(24)21-20/h2-7,16,23H,8-13H2,1H3,(H,21,24)/t16-,20+/m0/s1.
What are the key properties of (3S,4'R)-4'-(hydroxymethyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
(3S,4'R)-4'-(hydroxymethyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one has a molecular weight of 356.49 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'R)-4'-(hydroxymethyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 92559433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).