1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one

C19H21N3O2 — CID 134793162

IUPAC1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one
SMILESO=C1Nc2ccccc2OCC12CCN(Cc1ccncc1)CC2
InChIInChI=1S/C19H21N3O2/c23-18-19(14-24-17-4-2-1-3-16(17)21-18)7-11-22(12-8-19)13-15-5-9-20-10-6-15/h1-6,9-10H,7-8,11-14H2,(H,21,23)
InChIKeyPICRRZOAJZFXLR-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.69
Rot. Bonds2

About 1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one

1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one (PubChem CID 134793162) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one
PubChem CID134793162
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one
SMILESO=C1Nc2ccccc2OCC12CCN(Cc1ccncc1)CC2
InChIInChI=1S/C19H21N3O2/c23-18-19(14-24-17-4-2-1-3-16(17)21-18)7-11-22(12-8-19)13-15-5-9-20-10-6-15/h1-6,9-10H,7-8,11-14H2,(H,21,23)
InChIKeyPICRRZOAJZFXLR-UHFFFAOYSA-N
XLogP2.69
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-[(4-fluorophenyl)methyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one
CID 134791874
1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one
CID 134794743
9-benzyl-2,9-diazaspiro[5.5]undecan-1-one
CID 118960394
(10R,11S)-10,11-dihydroxy-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one;trihydrochloride
CID 171687673
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
CID 134793474
CID 134793474
1-(pyridin-4-ylmethyl)piperidin-4-one
CID 10997815
4-amino-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
CID 117011765
2-methyl-1-phenyl-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 131650261
1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
CID 134789298
9-[(4-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 95853385
1'-[(3-methoxyphenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-one
CID 134795243

Frequently Asked Questions

What is the IUPAC name of 1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one?
The IUPAC name of 1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one (CID 134793162) is 1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one?
The canonical SMILES for 1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one is O=C1Nc2ccccc2OCC12CCN(Cc1ccncc1)CC2.
What is the InChIKey of 1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one?
The InChIKey is PICRRZOAJZFXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-18-19(14-24-17-4-2-1-3-16(17)21-18)7-11-22(12-8-19)13-15-5-9-20-10-6-15/h1-6,9-10H,7-8,11-14H2,(H,21,23).
What are the key properties of 1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one?
1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one has a molecular weight of 323.40 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(pyridin-4-ylmethyl)spiro[2,5-dihydro-1,5-benzoxazepine-3,4'-piperidine]-4-one is sourced from PubChem (CID 134793162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).