3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)propan-1-one

C25H33N3O3 — CID 118755972

IUPAC3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)propan-1-one
SMILESCCC1CN(CCC(=O)N2CCCCC2c2ccccn2)Cc2cc(OC)ccc2O1
InChIInChI=1S/C25H33N3O3/c1-3-20-18-27(17-19-16-21(30-2)10-11-24(19)31-20)15-12-25(29)28-14-7-5-9-23(28)22-8-4-6-13-26-22/h4,6,8,10-11,13,16,20,23H,3,5,7,9,12,14-15,17-18H2,1-2H3
InChIKeyMXWHHJVCLBFHQK-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.21
Rot. Bonds6

About 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)propan-1-one

3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)propan-1-one (PubChem CID 118755972) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)propan-1-one
PubChem CID118755972
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)propan-1-one
SMILESCCC1CN(CCC(=O)N2CCCCC2c2ccccn2)Cc2cc(OC)ccc2O1
InChIInChI=1S/C25H33N3O3/c1-3-20-18-27(17-19-16-21(30-2)10-11-24(19)31-20)15-12-25(29)28-14-7-5-9-23(28)22-8-4-6-13-26-22/h4,6,8,10-11,13,16,20,23H,3,5,7,9,12,14-15,17-18H2,1-2H3
InChIKeyMXWHHJVCLBFHQK-UHFFFAOYSA-N
XLogP4.21
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoic acid
CID 118759707
methyl 1-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetyl]piperidine-4-carboxylate
CID 42538252
2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)ethanone
CID 45168245
2-ethyl-7-methoxy-4-[(E)-2-methylbut-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45216080
N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-methylsulfanylacetamide
CID 42440260
2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-quinazolin-4-ylpiperazin-1-yl)ethanone
CID 118756432
3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
CID 45180342
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 26350665
(3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 42435350
2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 42321045
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-methylbenzamide
CID 45182471
2-ethyl-7-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45169578

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of 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) is 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)propan-1-one is CCC1CN(CCC(=O)N2CCCCC2c2ccccn2)Cc2cc(OC)ccc2O1.
What is the InChIKey of 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)propan-1-one?
The InChIKey is MXWHHJVCLBFHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-3-20-18-27(17-19-16-21(30-2)10-11-24(19)31-20)15-12-25(29)28-14-7-5-9-23(28)22-8-4-6-13-26-22/h4,6,8,10-11,13,16,20,23H,3,5,7,9,12,14-15,17-18H2,1-2H3.
What are the key properties of 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)propan-1-one?
3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)propan-1-one has a molecular weight of 423.56 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-pyridin-2-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 118755972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).