3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid

C13H16ClNO3 — CID 51659844

IUPAC3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
SMILESC[C@H]1CN(CCC(=O)O)Cc2cc(Cl)ccc2O1
InChIInChI=1S/C13H16ClNO3/c1-9-7-15(5-4-13(16)17)8-10-6-11(14)2-3-12(10)18-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyMDIQVARUQDEDGU-VIFPVBQESA-N
MW269.73 g/mol
LogP2.40
Rot. Bonds3

About 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid

3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid (PubChem CID 51659844) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
PubChem CID51659844
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
SMILESC[C@H]1CN(CCC(=O)O)Cc2cc(Cl)ccc2O1
InChIInChI=1S/C13H16ClNO3/c1-9-7-15(5-4-13(16)17)8-10-6-11(14)2-3-12(10)18-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyMDIQVARUQDEDGU-VIFPVBQESA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(1,5-dimethylpyrazol-3-yl)methyl]propanamide
CID 42235988
7-chloro-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45198859
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one
CID 45174839
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 45174317
N-[5-[(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]thiophen-2-yl]acetamide
CID 45238125
3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(quinolin-6-ylmethyl)propanamide
CID 45166369
(2S)-2-[[2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylbutanamide
CID 45169907
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 45165593
2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]acetamide
CID 126462789
7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45227817
3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoic acid
CID 118759707
3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide
CID 124749610

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid?
The IUPAC name of 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid (CID 51659844) is 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid is C[C@H]1CN(CCC(=O)O)Cc2cc(Cl)ccc2O1.
What is the InChIKey of 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid?
The InChIKey is MDIQVARUQDEDGU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9-7-15(5-4-13(16)17)8-10-6-11(14)2-3-12(10)18-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid?
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid is sourced from PubChem (CID 51659844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).