4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid

C15H17NO4 — CID 115100144

IUPAC4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid
SMILESO=C(O)c1cccc2c1NC(=O)C1(CCCCC1)CO2
InChIInChI=1S/C15H17NO4/c17-13(18)10-5-4-6-11-12(10)16-14(19)15(9-20-11)7-2-1-3-8-15/h4-6H,1-3,7-9H2,(H,16,19)(H,17,18)
InChIKeyNFNUPMPALCIELZ-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.67
Rot. Bonds1

About 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid

4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid (PubChem CID 115100144) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid.

Molecular Properties

Compound Name4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid
PubChem CID115100144
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid
SMILESO=C(O)c1cccc2c1NC(=O)C1(CCCCC1)CO2
InChIInChI=1S/C15H17NO4/c17-13(18)10-5-4-6-11-12(10)16-14(19)15(9-20-11)7-2-1-3-8-15/h4-6H,1-3,7-9H2,(H,16,19)(H,17,18)
InChIKeyNFNUPMPALCIELZ-UHFFFAOYSA-N
XLogP2.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid?
The IUPAC name of 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid (CID 115100144) is 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid.
What is the SMILES notation for 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid?
The canonical SMILES for 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid is O=C(O)c1cccc2c1NC(=O)C1(CCCCC1)CO2.
What is the InChIKey of 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid?
The InChIKey is NFNUPMPALCIELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c17-13(18)10-5-4-6-11-12(10)16-14(19)15(9-20-11)7-2-1-3-8-15/h4-6H,1-3,7-9H2,(H,16,19)(H,17,18).
What are the key properties of 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid?
4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-6-carboxylic acid is sourced from PubChem (CID 115100144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).