N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide

C29H32N2O5 — CID 93124390

IUPACN-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide
SMILESCC[C@@H]1Oc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2CN([C@@H](CC)c2ccccc2)C1=O
InChIInChI=1S/C29H32N2O5/c1-5-25(19-10-8-7-9-11-19)31-18-21-14-22(12-13-27(21)36-26(6-2)29(31)33)30-28(32)20-15-23(34-3)17-24(16-20)35-4/h7-17,25-26H,5-6,18H2,1-4H3,(H,30,32)/t25-,26-/m0/s1
InChIKeyGOIWDKYRXJTVBG-UIOOFZCWSA-N
MW488.58 g/mol
LogP5.61
Rot. Bonds8

About N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide

N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide (PubChem CID 93124390) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide
PubChem CID93124390
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC NameN-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide
SMILESCC[C@@H]1Oc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2CN([C@@H](CC)c2ccccc2)C1=O
InChIInChI=1S/C29H32N2O5/c1-5-25(19-10-8-7-9-11-19)31-18-21-14-22(12-13-27(21)36-26(6-2)29(31)33)30-28(32)20-15-23(34-3)17-24(16-20)35-4/h7-17,25-26H,5-6,18H2,1-4H3,(H,30,32)/t25-,26-/m0/s1
InChIKeyGOIWDKYRXJTVBG-UIOOFZCWSA-N
XLogP5.61
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide
CID 93124415
N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 93123986
3,4-dimethoxy-N-[3-oxo-4-(1-phenylpropyl)-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42804221
N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide
CID 93120566
1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 93124606
N-[(2R)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120568
4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121445
N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide
CID 93124083
N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93124151
N-[(2R)-2-ethyl-4-[(3-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-(trifluoromethyl)benzamide
CID 93124131
3,5-dimethoxy-N-[3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801703
N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-nitrobenzamide
CID 93124091

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide (CID 93124390) is N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide is CC[C@@H]1Oc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2CN([C@@H](CC)c2ccccc2)C1=O.
What is the InChIKey of N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide?
The InChIKey is GOIWDKYRXJTVBG-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-5-25(19-10-8-7-9-11-19)31-18-21-14-22(12-13-27(21)36-26(6-2)29(31)33)30-28(32)20-15-23(34-3)17-24(16-20)35-4/h7-17,25-26H,5-6,18H2,1-4H3,(H,30,32)/t25-,26-/m0/s1.
What are the key properties of N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide?
N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide has a molecular weight of 488.58 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 93124390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).