1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one

C23H28N2O3 — CID 110235882

IUPAC1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESCCOc1cc(CN2CCC3(CCc4ccccc4C(=O)N3)C2)ccc1OC
InChIInChI=1S/C23H28N2O3/c1-3-28-21-14-17(8-9-20(21)27-2)15-25-13-12-23(16-25)11-10-18-6-4-5-7-19(18)22(26)24-23/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,24,26)
InChIKeyDCCDJEPZTJPSSI-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.41
Rot. Bonds5

About 1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one

1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (PubChem CID 110235882) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
PubChem CID110235882
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESCCOc1cc(CN2CCC3(CCc4ccccc4C(=O)N3)C2)ccc1OC
InChIInChI=1S/C23H28N2O3/c1-3-28-21-14-17(8-9-20(21)27-2)15-25-13-12-23(16-25)11-10-18-6-4-5-7-19(18)22(26)24-23/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,24,26)
InChIKeyDCCDJEPZTJPSSI-UHFFFAOYSA-N
XLogP3.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92574801
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 765023
1'-[(3,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride
CID 171670041
1'-(1-benzofuran-2-ylmethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235862
1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235899
(3R)-1'-[2-(3-methoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92599236
(3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide
CID 95797164
1'-[(3,4-dimethoxyphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
CID 155901788
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 1148322
4-[(4-ethoxy-3-methoxyphenyl)methyl]-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];hydrochloride
CID 171667283
1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235655
ethyl (3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-5-oxospiro[2,4-dihydro-1,4-benzoxazepine-3,4'-pyrrolidine]-3'-carboxylate
CID 95797009

Frequently Asked Questions

What is the IUPAC name of 1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (CID 110235882) is 1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is CCOc1cc(CN2CCC3(CCc4ccccc4C(=O)N3)C2)ccc1OC.
What is the InChIKey of 1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The InChIKey is DCCDJEPZTJPSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-3-28-21-14-17(8-9-20(21)27-2)15-25-13-12-23(16-25)11-10-18-6-4-5-7-19(18)22(26)24-23/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,24,26).
What are the key properties of 1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one has a molecular weight of 380.49 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-ethoxy-4-methoxyphenyl)methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 110235882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).