3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide

C23H31N3O2 — CID 45209724

IUPAC3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide
SMILESCCCCC1CN(CCC(=O)NCc2ncccc2C)Cc2ccccc2O1
InChIInChI=1S/C23H31N3O2/c1-3-4-10-20-17-26(16-19-9-5-6-11-22(19)28-20)14-12-23(27)25-15-21-18(2)8-7-13-24-21/h5-9,11,13,20H,3-4,10,12,14-17H2,1-2H3,(H,25,27)
InChIKeyQBNKCCBKVCVTFZ-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.85
Rot. Bonds8

About 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide

3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide (PubChem CID 45209724) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide.

Molecular Properties

Compound Name3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide
PubChem CID45209724
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide
SMILESCCCCC1CN(CCC(=O)NCc2ncccc2C)Cc2ccccc2O1
InChIInChI=1S/C23H31N3O2/c1-3-4-10-20-17-26(16-19-9-5-6-11-22(19)28-20)14-12-23(27)25-15-21-18(2)8-7-13-24-21/h5-9,11,13,20H,3-4,10,12,14-17H2,1-2H3,(H,25,27)
InChIKeyQBNKCCBKVCVTFZ-UHFFFAOYSA-N
XLogP3.85
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 42372483
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 42248010
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
CID 126465143
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
CID 45204878
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1-pyridin-2-ylpropan-2-yl)propanamide
CID 45240920
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 42168328
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide
CID 45180628
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-1-methoxybutan-2-yl]propanamide
CID 42439749
N-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 42429003
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 45189873
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-5-methylpyrazine-2-carboxamide
CID 45205053
2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
CID 118758994

Frequently Asked Questions

What is the IUPAC name of 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide?
The IUPAC name of 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide (CID 45209724) is 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide.
What is the SMILES notation for 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide?
The canonical SMILES for 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide is CCCCC1CN(CCC(=O)NCc2ncccc2C)Cc2ccccc2O1.
What is the InChIKey of 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide?
The InChIKey is QBNKCCBKVCVTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-3-4-10-20-17-26(16-19-9-5-6-11-22(19)28-20)14-12-23(27)25-15-21-18(2)8-7-13-24-21/h5-9,11,13,20H,3-4,10,12,14-17H2,1-2H3,(H,25,27).
What are the key properties of 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide?
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide has a molecular weight of 381.52 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide is sourced from PubChem (CID 45209724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).