1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone

C21H25N3O — CID 155900251

IUPAC1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2CC2(CCCN2Cc2ccncc2)C1
InChIInChI=1S/C21H25N3O/c1-17(25)23-15-20-6-3-2-5-19(20)13-21(16-23)9-4-12-24(21)14-18-7-10-22-11-8-18/h2-3,5-8,10-11H,4,9,12-16H2,1H3
InChIKeyVMBASMSJLVYMHH-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.02
Rot. Bonds2

About 1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone

1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone (PubChem CID 155900251) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone
PubChem CID155900251
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2CC2(CCCN2Cc2ccncc2)C1
InChIInChI=1S/C21H25N3O/c1-17(25)23-15-20-6-3-2-5-19(20)13-21(16-23)9-4-12-24(21)14-18-7-10-22-11-8-18/h2-3,5-8,10-11H,4,9,12-16H2,1H3
InChIKeyVMBASMSJLVYMHH-UHFFFAOYSA-N
XLogP3.02
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)ethanone
CID 134788273
CID 134787921
CID 134787921
1-[1'-(oxan-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone
CID 134791330
[(5S)-1-benzyl-1,7-diazaspiro[4.4]nonan-7-yl]-pyridin-4-ylmethanone
CID 95043573
1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)ethanone
CID 155899632
1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-piperidine]-2-yl)propan-1-one
CID 134789096
1-(2-benzoylspiro[1,4-dihydroisoquinoline-3,3'-piperidine]-1'-yl)ethanone
CID 134790826
[1-[(3-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-pyridin-4-ylmethanone
CID 134078846
1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
CID 95796947
(2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one
CID 134789678
(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-phenylmethanone
CID 155901303
CID 134788312
CID 134788312

Frequently Asked Questions

What is the IUPAC name of 1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone?
The IUPAC name of 1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone (CID 155900251) is 1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone.
What is the SMILES notation for 1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone?
The canonical SMILES for 1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone is CC(=O)N1Cc2ccccc2CC2(CCCN2Cc2ccncc2)C1.
What is the InChIKey of 1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone?
The InChIKey is VMBASMSJLVYMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-17(25)23-15-20-6-3-2-5-19(20)13-21(16-23)9-4-12-24(21)14-18-7-10-22-11-8-18/h2-3,5-8,10-11H,4,9,12-16H2,1H3.
What are the key properties of 1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone?
1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone has a molecular weight of 335.45 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone is sourced from PubChem (CID 155900251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).