(3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one

C20H22N2O — CID 92574801

IUPAC(3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESO=C1N[C@@]2(CCc3ccccc31)CCN(Cc1ccccc1)C2
InChIInChI=1S/C20H22N2O/c23-19-18-9-5-4-8-17(18)10-11-20(21-19)12-13-22(15-20)14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,21,23)/t20-/m0/s1
InChIKeyHXKIYFMECACYHW-FQEVSTJZSA-N
MW306.41 g/mol
LogP3.01
Rot. Bonds2

About (3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one

(3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (PubChem CID 92574801) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is (3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
PubChem CID92574801
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name(3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESO=C1N[C@@]2(CCc3ccccc31)CCN(Cc1ccccc1)C2
InChIInChI=1S/C20H22N2O/c23-19-18-9-5-4-8-17(18)10-11-20(21-19)12-13-22(15-20)14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,21,23)/t20-/m0/s1
InChIKeyHXKIYFMECACYHW-FQEVSTJZSA-N
XLogP3.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-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

Related Compounds

7-benzyl-1,7-diazaspiro[4.4]nonan-2-one
CID 83823846
(3R)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92576160
1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235882
1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235862
1'-[(2-piperidin-1-yl-1,3-thiazol-5-yl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235857
(3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92574946
2-benzyl-2,6-diazaspiro[4.5]decan-9-one
CID 22291215
1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235655
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 95799880
1'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
CID 134795208
(3R)-1'-[2-(3-methoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92599236
1'-[(4-fluorophenyl)methyl]spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one
CID 134793510

Frequently Asked Questions

What is the IUPAC name of (3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (CID 92574801) is (3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is O=C1N[C@@]2(CCc3ccccc31)CCN(Cc1ccccc1)C2.
What is the InChIKey of (3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The InChIKey is HXKIYFMECACYHW-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22N2O/c23-19-18-9-5-4-8-17(18)10-11-20(21-19)12-13-22(15-20)14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,21,23)/t20-/m0/s1.
What are the key properties of (3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
(3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one has a molecular weight of 306.41 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 92574801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).