4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid

C15H20N2O4 — CID 122022893

IUPAC4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid
SMILESCC1COc2ccccc2CN1C(=O)NCCCC(=O)O
InChIInChI=1S/C15H20N2O4/c1-11-10-21-13-6-3-2-5-12(13)9-17(11)15(20)16-8-4-7-14(18)19/h2-3,5-6,11H,4,7-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyBAZOBBWURUMCFS-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.84
Rot. Bonds4

About 4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid

4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid (PubChem CID 122022893) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid
PubChem CID122022893
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid
SMILESCC1COc2ccccc2CN1C(=O)NCCCC(=O)O
InChIInChI=1S/C15H20N2O4/c1-11-10-21-13-6-3-2-5-12(13)9-17(11)15(20)16-8-4-7-14(18)19/h2-3,5-6,11H,4,7-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyBAZOBBWURUMCFS-UHFFFAOYSA-N
XLogP1.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid (CID 122022893) is 4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid is CC1COc2ccccc2CN1C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid?
The InChIKey is BAZOBBWURUMCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11-10-21-13-6-3-2-5-12(13)9-17(11)15(20)16-8-4-7-14(18)19/h2-3,5-6,11H,4,7-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid?
4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122022893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).