pyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone

C21H25N3O2 — CID 118759888

IUPACpyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone
SMILESO=C(c1cccnc1)C1CCCN(Cc2ccc3c(c2)CNCCO3)C1
InChIInChI=1S/C21H25N3O2/c25-21(17-3-1-7-22-12-17)18-4-2-9-24(15-18)14-16-5-6-20-19(11-16)13-23-8-10-26-20/h1,3,5-7,11-12,18,23H,2,4,8-10,13-15H2
InChIKeyDIBWOWYLEFJKIB-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.66
Rot. Bonds4

About pyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone

pyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone (PubChem CID 118759888) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is pyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Namepyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone
PubChem CID118759888
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Namepyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone
SMILESO=C(c1cccnc1)C1CCCN(Cc2ccc3c(c2)CNCCO3)C1
InChIInChI=1S/C21H25N3O2/c25-21(17-3-1-7-22-12-17)18-4-2-9-24(15-18)14-16-5-6-20-19(11-16)13-23-8-10-26-20/h1,3,5-7,11-12,18,23H,2,4,8-10,13-15H2
InChIKeyDIBWOWYLEFJKIB-UHFFFAOYSA-N
XLogP2.66
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze pyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone with MolForge

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Related Compounds

pyridin-3-yl-[(3S)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone
CID 42213967
pyridin-3-yl-[(3R)-1-[[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidin-3-yl]methanone
CID 42213964
1-[7-[[3-(pyridine-3-carbonyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 118757635
7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 86820604
pyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone
CID 56898784
[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethanone
CID 131945300
(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 95345095
(4-phenylphenyl)-[1-(pyridin-3-ylmethyl)piperidin-3-yl]methanone
CID 45178461
1-[[4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 118754201
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid
CID 65054433
(1-benzylpiperidin-3-yl)-pyridin-4-ylmethanone
CID 142430235
(3-methoxyphenyl)-[1-(pyridin-4-ylmethyl)piperidin-3-yl]methanone
CID 45218080

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone?
The IUPAC name of pyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone (CID 118759888) is pyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone.
What is the SMILES notation for pyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone?
The canonical SMILES for pyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone is O=C(c1cccnc1)C1CCCN(Cc2ccc3c(c2)CNCCO3)C1.
What is the InChIKey of pyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone?
The InChIKey is DIBWOWYLEFJKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-21(17-3-1-7-22-12-17)18-4-2-9-24(15-18)14-16-5-6-20-19(11-16)13-23-8-10-26-20/h1,3,5-7,11-12,18,23H,2,4,8-10,13-15H2.
What are the key properties of pyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone?
pyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone has a molecular weight of 351.45 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone is sourced from PubChem (CID 118759888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).