1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone

C22H27N3O2 — CID 95796947

IUPAC1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
SMILESCC(=O)N1Cc2cc(C)ccc2O[C@@]2(CCCN(Cc3ccncc3)C2)C1
InChIInChI=1S/C22H27N3O2/c1-17-4-5-21-20(12-17)14-25(18(2)26)16-22(27-21)8-3-11-24(15-22)13-19-6-9-23-10-7-19/h4-7,9-10,12H,3,8,11,13-16H2,1-2H3/t22-/m1/s1
InChIKeyZJRWCPOKVKCGJJ-JOCHJYFZSA-N
MW365.48 g/mol
LogP3.17
Rot. Bonds2

About 1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone

1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone (PubChem CID 95796947) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
PubChem CID95796947
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
SMILESCC(=O)N1Cc2cc(C)ccc2O[C@@]2(CCCN(Cc3ccncc3)C2)C1
InChIInChI=1S/C22H27N3O2/c1-17-4-5-21-20(12-17)14-25(18(2)26)16-22(27-21)8-3-11-24(15-22)13-19-6-9-23-10-7-19/h4-7,9-10,12H,3,8,11,13-16H2,1-2H3/t22-/m1/s1
InChIKeyZJRWCPOKVKCGJJ-JOCHJYFZSA-N
XLogP3.17
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone?
The IUPAC name of 1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone (CID 95796947) is 1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone.
What is the SMILES notation for 1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone?
The canonical SMILES for 1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone is CC(=O)N1Cc2cc(C)ccc2O[C@@]2(CCCN(Cc3ccncc3)C2)C1.
What is the InChIKey of 1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone?
The InChIKey is ZJRWCPOKVKCGJJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-17-4-5-21-20(12-17)14-25(18(2)26)16-22(27-21)8-3-11-24(15-22)13-19-6-9-23-10-7-19/h4-7,9-10,12H,3,8,11,13-16H2,1-2H3/t22-/m1/s1.
What are the key properties of 1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone?
1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone has a molecular weight of 365.48 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-7-methyl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone is sourced from PubChem (CID 95796947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).