2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid

C16H21NO4 — CID 140970258

IUPAC2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid
SMILESCCCCCN1C(=O)C(CC(=O)O)OCc2ccccc21
InChIInChI=1S/C16H21NO4/c1-2-3-6-9-17-13-8-5-4-7-12(13)11-21-14(16(17)20)10-15(18)19/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,18,19)
InChIKeySOUFBQPFJZEJFV-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.58
Rot. Bonds6

About 2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid

2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid (PubChem CID 140970258) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid
PubChem CID140970258
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid
SMILESCCCCCN1C(=O)C(CC(=O)O)OCc2ccccc21
InChIInChI=1S/C16H21NO4/c1-2-3-6-9-17-13-8-5-4-7-12(13)11-21-14(16(17)20)10-15(18)19/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,18,19)
InChIKeySOUFBQPFJZEJFV-UHFFFAOYSA-N
XLogP2.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hexyl-2-propyl-1,4-benzoxazin-3-one
CID 71156433
1-hexyl-3,4-dihydroquinolin-2-one
CID 91805726
2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025758
2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
(2-oxo-1-pentyl-3H-indol-3-yl)carbamic acid
CID 69107894
2-[2-[2-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
CID 10273040
3-(4,5-difluoro-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one
CID 58872450
3-(5-bromo-2-hydroxyphenyl)-1-pentyl-3H-indol-2-one
CID 58872536
6-(9H-acridin-10-yl)hexanoic acid
CID 66643396
1-hexyl-3,4-diphenylpyrrolidine-2,5-dione
CID 58821955
2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid
CID 22998296
2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025813

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid?
The IUPAC name of 2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid (CID 140970258) is 2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid.
What is the SMILES notation for 2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid?
The canonical SMILES for 2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid is CCCCCN1C(=O)C(CC(=O)O)OCc2ccccc21.
What is the InChIKey of 2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid?
The InChIKey is SOUFBQPFJZEJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-3-6-9-17-13-8-5-4-7-12(13)11-21-14(16(17)20)10-15(18)19/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,18,19).
What are the key properties of 2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid?
2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1-pentyl-5H-4,1-benzoxazepin-3-yl)acetic acid is sourced from PubChem (CID 140970258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).