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

C21H34N2O3 — CID 42439749

IUPAC3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-1-methoxybutan-2-yl]propanamide
SMILESCCCC[C@H]1CN(CCC(=O)N[C@@H](CC)COC)Cc2ccccc2O1
InChIInChI=1S/C21H34N2O3/c1-4-6-10-19-15-23(14-17-9-7-8-11-20(17)26-19)13-12-21(24)22-18(5-2)16-25-3/h7-9,11,18-19H,4-6,10,12-16H2,1-3H3,(H,22,24)/t18-,19-/m0/s1
InChIKeyGUIASCYHKRRLRE-OALUTQOASA-N
MW362.51 g/mol
LogP3.37
Rot. Bonds10

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

3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-1-methoxybutan-2-yl]propanamide (PubChem CID 42439749) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-1-methoxybutan-2-yl]propanamide.

Molecular Properties

Compound Name3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-1-methoxybutan-2-yl]propanamide
PubChem CID42439749
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-1-methoxybutan-2-yl]propanamide
SMILESCCCC[C@H]1CN(CCC(=O)N[C@@H](CC)COC)Cc2ccccc2O1
InChIInChI=1S/C21H34N2O3/c1-4-6-10-19-15-23(14-17-9-7-8-11-20(17)26-19)13-12-21(24)22-18(5-2)16-25-3/h7-9,11,18-19H,4-6,10,12-16H2,1-3H3,(H,22,24)/t18-,19-/m0/s1
InChIKeyGUIASCYHKRRLRE-OALUTQOASA-N
XLogP3.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-1-methoxybutan-2-yl]propanamide?
The IUPAC name of 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-1-methoxybutan-2-yl]propanamide (CID 42439749) is 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-1-methoxybutan-2-yl]propanamide.
What is the SMILES notation for 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-1-methoxybutan-2-yl]propanamide?
The canonical SMILES for 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-1-methoxybutan-2-yl]propanamide is CCCC[C@H]1CN(CCC(=O)N[C@@H](CC)COC)Cc2ccccc2O1.
What is the InChIKey of 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-1-methoxybutan-2-yl]propanamide?
The InChIKey is GUIASCYHKRRLRE-OALUTQOASA-N. The full InChI is InChI=1S/C21H34N2O3/c1-4-6-10-19-15-23(14-17-9-7-8-11-20(17)26-19)13-12-21(24)22-18(5-2)16-25-3/h7-9,11,18-19H,4-6,10,12-16H2,1-3H3,(H,22,24)/t18-,19-/m0/s1.
What are the key properties of 3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-1-methoxybutan-2-yl]propanamide?
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-1-methoxybutan-2-yl]propanamide has a molecular weight of 362.51 g/mol, XLogP of 3.37, 10 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-[(2S)-1-methoxybutan-2-yl]propanamide is sourced from PubChem (CID 42439749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).