[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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Related Compounds

[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(3-phenyloxaziridin-2-yl)methanone
CID 176801932
[(3S)-oxolan-3-yl]-[(3R)-3-phenylazepan-1-yl]methanone
CID 129354509
(4-phenoxypiperidin-1-yl)-(3-phenyloxaziridin-2-yl)methanone
CID 169211388
2-azaspiro[3.5]nonan-2-yl-(3-phenyloxaziridin-2-yl)methanone
CID 169211324
[2-(fluoromethyl)pyrrolidin-1-yl]-(3-phenyloxaziridin-2-yl)methanone
CID 169211455
(4-azidopiperidin-1-yl)-(3-phenyloxaziridin-2-yl)methanone;N,N-diethyl-3-phenyloxaziridine-2-carboxamide;(3-phenyloxaziridin-2-yl)-piperidin-1-ylmethanone
CID 163600008
7-methyl-2-(3-phenyloxaziridine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 169211424
(4-morpholin-4-ylphenyl)-[(3S)-3-phenylazepan-1-yl]methanone
CID 129355029
(3R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)piperidine-3-carboxylic acid
CID 81126775
[(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone
CID 67825568
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 120746309
(3S)-N-(2-oxo-2-piperidin-1-ylethyl)-N-phenyloxolane-3-carboxamide
CID 95620326

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).