3-[4-(propan-2-ylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanoic acid

C16H22N2O4 — CID 86820540

IUPAC3-[4-(propan-2-ylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanoic acid
SMILESCC(C)NC(=O)N1CCOc2ccc(CCC(=O)O)cc2C1
InChIInChI=1S/C16H22N2O4/c1-11(2)17-16(21)18-7-8-22-14-5-3-12(4-6-15(19)20)9-13(14)10-18/h3,5,9,11H,4,6-8,10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyLZWMRXPXBPNZHS-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.02
Rot. Bonds4

About 3-[4-(propan-2-ylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanoic acid

3-[4-(propan-2-ylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanoic acid (PubChem CID 86820540) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-[4-(propan-2-ylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(propan-2-ylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanoic acid
PubChem CID86820540
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-[4-(propan-2-ylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanoic acid
SMILESCC(C)NC(=O)N1CCOc2ccc(CCC(=O)O)cc2C1
InChIInChI=1S/C16H22N2O4/c1-11(2)17-16(21)18-7-8-22-14-5-3-12(4-6-15(19)20)9-13(14)10-18/h3,5,9,11H,4,6-8,10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyLZWMRXPXBPNZHS-UHFFFAOYSA-N
XLogP2.02
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(propan-2-ylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanoic acid?
The IUPAC name of 3-[4-(propan-2-ylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanoic acid (CID 86820540) is 3-[4-(propan-2-ylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanoic acid.
What is the SMILES notation for 3-[4-(propan-2-ylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanoic acid?
The canonical SMILES for 3-[4-(propan-2-ylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanoic acid is CC(C)NC(=O)N1CCOc2ccc(CCC(=O)O)cc2C1.
What is the InChIKey of 3-[4-(propan-2-ylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanoic acid?
The InChIKey is LZWMRXPXBPNZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11(2)17-16(21)18-7-8-22-14-5-3-12(4-6-15(19)20)9-13(14)10-18/h3,5,9,11H,4,6-8,10H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-[4-(propan-2-ylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanoic acid?
3-[4-(propan-2-ylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanoic acid has a molecular weight of 306.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(propan-2-ylcarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanoic acid is sourced from PubChem (CID 86820540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).