3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide

C23H31N3O2 — CID 42248010

IUPAC3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide
SMILESCCCC[C@H]1CN(CCC(=O)NCc2cccc(C)n2)Cc2ccccc2O1
InChIInChI=1S/C23H31N3O2/c1-3-4-11-21-17-26(16-19-9-5-6-12-22(19)28-21)14-13-23(27)24-15-20-10-7-8-18(2)25-20/h5-10,12,21H,3-4,11,13-17H2,1-2H3,(H,24,27)/t21-/m0/s1
InChIKeyARBGBRBWRTVOOU-NRFANRHFSA-N
MW381.52 g/mol
LogP3.85
Rot. Bonds8

About 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide

3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide (PubChem CID 42248010) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide
PubChem CID42248010
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide
SMILESCCCC[C@H]1CN(CCC(=O)NCc2cccc(C)n2)Cc2ccccc2O1
InChIInChI=1S/C23H31N3O2/c1-3-4-11-21-17-26(16-19-9-5-6-12-22(19)28-21)14-13-23(27)24-15-20-10-7-8-18(2)25-20/h5-10,12,21H,3-4,11,13-17H2,1-2H3,(H,24,27)/t21-/m0/s1
InChIKeyARBGBRBWRTVOOU-NRFANRHFSA-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-(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-methyl-2-pyridinyl)methyl]propanamide
CID 45209724
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 42372483
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 42168328
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-[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-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide?
The IUPAC name of 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide (CID 42248010) is 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide.
What is the SMILES notation for 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide?
The canonical SMILES for 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide is CCCC[C@H]1CN(CCC(=O)NCc2cccc(C)n2)Cc2ccccc2O1.
What is the InChIKey of 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide?
The InChIKey is ARBGBRBWRTVOOU-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-3-4-11-21-17-26(16-19-9-5-6-12-22(19)28-21)14-13-23(27)24-15-20-10-7-8-18(2)25-20/h5-10,12,21H,3-4,11,13-17H2,1-2H3,(H,24,27)/t21-/m0/s1.
What are the key properties of 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide?
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-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-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide is sourced from PubChem (CID 42248010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).