N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide

C24H30N2O5 — CID 93123986

IUPACN-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
SMILESCC[C@@H]1Oc2ccc(NC(=O)c3c(OC)cccc3OC)cc2CN([C@@H](C)CC)C1=O
InChIInChI=1S/C24H30N2O5/c1-6-15(3)26-14-16-13-17(11-12-19(16)31-18(7-2)24(26)28)25-23(27)22-20(29-4)9-8-10-21(22)30-5/h8-13,15,18H,6-7,14H2,1-5H3,(H,25,27)/t15-,18-/m0/s1
InChIKeyJVXQNFXVGCQUBY-YJBOKZPZSA-N
MW426.51 g/mol
LogP4.25
Rot. Bonds7

About N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide

N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide (PubChem CID 93123986) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
PubChem CID93123986
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC NameN-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
SMILESCC[C@@H]1Oc2ccc(NC(=O)c3c(OC)cccc3OC)cc2CN([C@@H](C)CC)C1=O
InChIInChI=1S/C24H30N2O5/c1-6-15(3)26-14-16-13-17(11-12-19(16)31-18(7-2)24(26)28)25-23(27)22-20(29-4)9-8-10-21(22)30-5/h8-13,15,18H,6-7,14H2,1-5H3,(H,25,27)/t15-,18-/m0/s1
InChIKeyJVXQNFXVGCQUBY-YJBOKZPZSA-N
XLogP4.25
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide
CID 93120566
N-[(2R)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120568
N-[(2R)-2-ethyl-4-[2-(4-fluorophenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 93124255
N-[(2S)-2-ethyl-3-oxo-4-[(1S)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-3,5-dimethoxybenzamide
CID 93124390
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide
CID 93121556
N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
CID 93120654
N-[(2R)-2-ethyl-3-oxo-4-[(1R)-1-phenylpropyl]-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide
CID 93124415
N-[(2R)-4-[(2-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 93124237
1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(3-methoxyphenyl)urea
CID 42801789
N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120634
1-[(2S)-2-ethyl-3-oxo-4-[(1R)-1-phenylethyl]-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 93124606
1-[2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 42801788

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide (CID 93123986) is N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide is CC[C@@H]1Oc2ccc(NC(=O)c3c(OC)cccc3OC)cc2CN([C@@H](C)CC)C1=O.
What is the InChIKey of N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide?
The InChIKey is JVXQNFXVGCQUBY-YJBOKZPZSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-6-15(3)26-14-16-13-17(11-12-19(16)31-18(7-2)24(26)28)25-23(27)22-20(29-4)9-8-10-21(22)30-5/h8-13,15,18H,6-7,14H2,1-5H3,(H,25,27)/t15-,18-/m0/s1.
What are the key properties of N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide?
N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide has a molecular weight of 426.51 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 93123986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).