2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone

C23H29N3O2 — CID 45168245

IUPAC2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone
SMILESCc1ccc2c(c1)CN(CC(=O)N1CCCCC1c1ccccn1)CC(C)O2
InChIInChI=1S/C23H29N3O2/c1-17-9-10-22-19(13-17)15-25(14-18(2)28-22)16-23(27)26-12-6-4-8-21(26)20-7-3-5-11-24-20/h3,5,7,9-11,13,18,21H,4,6,8,12,14-16H2,1-2H3
InChIKeyBVKZZJCLPLUMTC-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.73
Rot. Bonds3

About 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone

2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone (PubChem CID 45168245) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone
PubChem CID45168245
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone
SMILESCc1ccc2c(c1)CN(CC(=O)N1CCCCC1c1ccccn1)CC(C)O2
InChIInChI=1S/C23H29N3O2/c1-17-9-10-22-19(13-17)15-25(14-18(2)28-22)16-23(27)26-12-6-4-8-21(26)20-7-3-5-11-24-20/h3,5,7,9-11,13,18,21H,4,6,8,12,14-16H2,1-2H3
InChIKeyBVKZZJCLPLUMTC-UHFFFAOYSA-N
XLogP3.73
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)propan-1-one
CID 118755972
1-(2-pyridin-2-ylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 90649217
1-[2-oxo-2-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]ethyl]piperidine-4-carboxamide
CID 97120709
2-(benzotriazol-2-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone
CID 77091255
2-(dimethylamino)-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone
CID 73440457
2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 45244558
2-(1-propan-2-ylpiperidin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone
CID 72861855
(5-methyl-1,3-oxazol-4-yl)-[(2R)-2-pyridin-2-ylpiperidin-1-yl]methanone
CID 95871537
3-[2-oxo-2-[(2R)-2-pyridin-2-ylpiperidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 95862581
3-[2-oxo-2-(2-pyridin-2-ylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 70723414
1,3-benzodioxol-5-yl-(2-pyridin-2-ylpiperidin-1-yl)methanone
CID 70759267
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone
CID 70782488

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone (CID 45168245) is 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone is Cc1ccc2c(c1)CN(CC(=O)N1CCCCC1c1ccccn1)CC(C)O2.
What is the InChIKey of 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone?
The InChIKey is BVKZZJCLPLUMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-17-9-10-22-19(13-17)15-25(14-18(2)28-22)16-23(27)26-12-6-4-8-21(26)20-7-3-5-11-24-20/h3,5,7,9-11,13,18,21H,4,6,8,12,14-16H2,1-2H3.
What are the key properties of 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone?
2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone has a molecular weight of 379.50 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 45168245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).