2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid

C27H30N2O4 — CID 54320479

IUPAC2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid
SMILESO=C(O)C1ON1CC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCCC1
InChIInChI=1S/C27H30N2O4/c30-27(31)26-29(33-26)17-24(19-7-3-1-2-4-8-19)20-12-15-23(16-13-20)32-18-22-14-11-21-9-5-6-10-25(21)28-22/h5-6,9-16,19,24,26H,1-4,7-8,17-18H2,(H,30,31)
InChIKeySRHAXZBKTGFMMV-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.53
Rot. Bonds8

About 2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid

2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid (PubChem CID 54320479) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid
PubChem CID54320479
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid
SMILESO=C(O)C1ON1CC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCCC1
InChIInChI=1S/C27H30N2O4/c30-27(31)26-29(33-26)17-24(19-7-3-1-2-4-8-19)20-12-15-23(16-13-20)32-18-22-14-11-21-9-5-6-10-25(21)28-22/h5-6,9-16,19,24,26H,1-4,7-8,17-18H2,(H,30,31)
InChIKeySRHAXZBKTGFMMV-UHFFFAOYSA-N
XLogP5.53
TPSA74.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid?
The IUPAC name of 2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid (CID 54320479) is 2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid?
The canonical SMILES for 2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid is O=C(O)C1ON1CC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCCC1.
What is the InChIKey of 2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid?
The InChIKey is SRHAXZBKTGFMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c30-27(31)26-29(33-26)17-24(19-7-3-1-2-4-8-19)20-12-15-23(16-13-20)32-18-22-14-11-21-9-5-6-10-25(21)28-22/h5-6,9-16,19,24,26H,1-4,7-8,17-18H2,(H,30,31).
What are the key properties of 2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid?
2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid has a molecular weight of 446.55 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid is sourced from PubChem (CID 54320479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).