1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

C29H33N3O4 — CID 45166979

IUPAC1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESCOc1ccccc1C1CN(CC(=O)N2CCC(C(O)c3ccccn3)CC2)Cc2ccccc2O1
InChIInChI=1S/C29H33N3O4/c1-35-26-12-5-3-9-23(26)27-19-31(18-22-8-2-4-11-25(22)36-27)20-28(33)32-16-13-21(14-17-32)29(34)24-10-6-7-15-30-24/h2-12,15,21,27,29,34H,13-14,16-20H2,1H3
InChIKeyFJJKTGJZVQQJJV-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.00
Rot. Bonds6

About 1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (PubChem CID 45166979) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
PubChem CID45166979
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESCOc1ccccc1C1CN(CC(=O)N2CCC(C(O)c3ccccn3)CC2)Cc2ccccc2O1
InChIInChI=1S/C29H33N3O4/c1-35-26-12-5-3-9-23(26)27-19-31(18-22-8-2-4-11-25(22)36-27)20-28(33)32-16-13-21(14-17-32)29(34)24-10-6-7-15-30-24/h2-12,15,21,27,29,34H,13-14,16-20H2,1H3
InChIKeyFJJKTGJZVQQJJV-UHFFFAOYSA-N
XLogP4.00
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(2-propan-2-yloxyethyl)acetamide
CID 45248784
N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 45168123
2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone
CID 45173313
2-[(2S)-2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-(quinoxalin-6-ylmethyl)acetamide
CID 42471506
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]ethanone
CID 118787314
2-[4-[(S)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 124755383
2-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 91839079
1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-pyridin-2-ylethanone
CID 77091494
(2R)-2-(2-methoxyphenyl)-4-[(1-methylbenzimidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 29212232
1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 45224468
3-[2-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 99946774
1-[4-[(R)-hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-indol-1-ylethanone
CID 124758561

Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The IUPAC name of 1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (CID 45166979) is 1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.
What is the SMILES notation for 1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The canonical SMILES for 1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is COc1ccccc1C1CN(CC(=O)N2CCC(C(O)c3ccccn3)CC2)Cc2ccccc2O1.
What is the InChIKey of 1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The InChIKey is FJJKTGJZVQQJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-35-26-12-5-3-9-23(26)27-19-31(18-22-8-2-4-11-25(22)36-27)20-28(33)32-16-13-21(14-17-32)29(34)24-10-6-7-15-30-24/h2-12,15,21,27,29,34H,13-14,16-20H2,1H3.
What are the key properties of 1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone has a molecular weight of 487.60 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is sourced from PubChem (CID 45166979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).