[3-(oxolan-3-yl)azepan-1-yl]-(3-phenyloxaziridin-2-yl)methanone

C18H24N2O3 — CID 169211319

IUPAC[3-(oxolan-3-yl)azepan-1-yl]-(3-phenyloxaziridin-2-yl)methanone
SMILESO=C(N1CCCCC(C2CCOC2)C1)N1OC1c1ccccc1
InChIInChI=1S/C18H24N2O3/c21-18(20-17(23-20)14-6-2-1-3-7-14)19-10-5-4-8-15(12-19)16-9-11-22-13-16/h1-3,6-7,15-17H,4-5,8-13H2
InChIKeyPDVKTJFDMQMRCO-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.19
Rot. Bonds2

About [3-(oxolan-3-yl)azepan-1-yl]-(3-phenyloxaziridin-2-yl)methanone

[3-(oxolan-3-yl)azepan-1-yl]-(3-phenyloxaziridin-2-yl)methanone (PubChem CID 169211319) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is [3-(oxolan-3-yl)azepan-1-yl]-(3-phenyloxaziridin-2-yl)methanone.

Molecular Properties

Compound Name[3-(oxolan-3-yl)azepan-1-yl]-(3-phenyloxaziridin-2-yl)methanone
PubChem CID169211319
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name[3-(oxolan-3-yl)azepan-1-yl]-(3-phenyloxaziridin-2-yl)methanone
SMILESO=C(N1CCCCC(C2CCOC2)C1)N1OC1c1ccccc1
InChIInChI=1S/C18H24N2O3/c21-18(20-17(23-20)14-6-2-1-3-7-14)19-10-5-4-8-15(12-19)16-9-11-22-13-16/h1-3,6-7,15-17H,4-5,8-13H2
InChIKeyPDVKTJFDMQMRCO-UHFFFAOYSA-N
XLogP3.19
TPSA45.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [3-(oxolan-3-yl)azepan-1-yl]-(3-phenyloxaziridin-2-yl)methanone?
The IUPAC name of [3-(oxolan-3-yl)azepan-1-yl]-(3-phenyloxaziridin-2-yl)methanone (CID 169211319) is [3-(oxolan-3-yl)azepan-1-yl]-(3-phenyloxaziridin-2-yl)methanone.
What is the SMILES notation for [3-(oxolan-3-yl)azepan-1-yl]-(3-phenyloxaziridin-2-yl)methanone?
The canonical SMILES for [3-(oxolan-3-yl)azepan-1-yl]-(3-phenyloxaziridin-2-yl)methanone is O=C(N1CCCCC(C2CCOC2)C1)N1OC1c1ccccc1.
What is the InChIKey of [3-(oxolan-3-yl)azepan-1-yl]-(3-phenyloxaziridin-2-yl)methanone?
The InChIKey is PDVKTJFDMQMRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-18(20-17(23-20)14-6-2-1-3-7-14)19-10-5-4-8-15(12-19)16-9-11-22-13-16/h1-3,6-7,15-17H,4-5,8-13H2.
What are the key properties of [3-(oxolan-3-yl)azepan-1-yl]-(3-phenyloxaziridin-2-yl)methanone?
[3-(oxolan-3-yl)azepan-1-yl]-(3-phenyloxaziridin-2-yl)methanone has a molecular weight of 316.40 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxolan-3-yl)azepan-1-yl]-(3-phenyloxaziridin-2-yl)methanone is sourced from PubChem (CID 169211319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).