4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid

C14H17NO4 — CID 82233196

IUPAC4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
SMILESCC1COc2ccc(CCCC(=O)O)cc2NC1=O
InChIInChI=1S/C14H17NO4/c1-9-8-19-12-6-5-10(3-2-4-13(16)17)7-11(12)15-14(9)18/h5-7,9H,2-4,8H2,1H3,(H,15,18)(H,16,17)
InChIKeyAPTOXYVAMGNSRE-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.06
Rot. Bonds4

About 4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid

4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid (PubChem CID 82233196) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
PubChem CID82233196
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
SMILESCC1COc2ccc(CCCC(=O)O)cc2NC1=O
InChIInChI=1S/C14H17NO4/c1-9-8-19-12-6-5-10(3-2-4-13(16)17)7-11(12)15-14(9)18/h5-7,9H,2-4,8H2,1H3,(H,15,18)(H,16,17)
InChIKeyAPTOXYVAMGNSRE-UHFFFAOYSA-N
XLogP2.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid
CID 82501267
3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
CID 82233193
(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid
CID 94976840
N-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 66716761
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
4-(2-methyl-3,4-dihydro-2H-chromen-7-yl)butanoic acid
CID 117340514
4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)butanoic acid
CID 117337941
7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232155
9-bromo-7-butyl-3-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82234360
2-(3-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 117203462
N-methyl-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylpropanamide
CID 110390265
4-(4-chlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide
CID 51958466

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid?
The IUPAC name of 4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid (CID 82233196) is 4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid.
What is the SMILES notation for 4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid?
The canonical SMILES for 4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid is CC1COc2ccc(CCCC(=O)O)cc2NC1=O.
What is the InChIKey of 4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid?
The InChIKey is APTOXYVAMGNSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9-8-19-12-6-5-10(3-2-4-13(16)17)7-11(12)15-14(9)18/h5-7,9H,2-4,8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid?
4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid is sourced from PubChem (CID 82233196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).