[(2R,3S)-3-azido-2-phenyloxan-2-yl]-phenylmethanone

C18H17N3O2 — CID 139185418

IUPAC[(2R,3S)-3-azido-2-phenyloxan-2-yl]-phenylmethanone
SMILES[N-]=[N+]=N[C@H]1CCCO[C@]1(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17N3O2/c19-21-20-16-12-7-13-23-18(16,15-10-5-2-6-11-15)17(22)14-8-3-1-4-9-14/h1-6,8-11,16H,7,12-13H2/t16-,18+/m0/s1
InChIKeyDKXVCAINFJAVQQ-FUHWJXTLSA-N
MW307.35 g/mol
LogP4.25
Rot. Bonds4

About [(2R,3S)-3-azido-2-phenyloxan-2-yl]-phenylmethanone

[(2R,3S)-3-azido-2-phenyloxan-2-yl]-phenylmethanone (PubChem CID 139185418) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is [(2R,3S)-3-azido-2-phenyloxan-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3S)-3-azido-2-phenyloxan-2-yl]-phenylmethanone
PubChem CID139185418
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name[(2R,3S)-3-azido-2-phenyloxan-2-yl]-phenylmethanone
SMILES[N-]=[N+]=N[C@H]1CCCO[C@]1(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17N3O2/c19-21-20-16-12-7-13-23-18(16,15-10-5-2-6-11-15)17(22)14-8-3-1-4-9-14/h1-6,8-11,16H,7,12-13H2/t16-,18+/m0/s1
InChIKeyDKXVCAINFJAVQQ-FUHWJXTLSA-N
XLogP4.25
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5R)-5-azido-3-benzoyl-2,3,4-trihydroxy-2-prop-2-enyloxan-4-yl]-phenylmethanone
CID 123325735
(4R,5S)-5-benzoyl-4,5-diphenyloxolan-2-one
CID 101447740
bis(2-phenyl-1,3-dioxan-2-yl)methanone
CID 175026730
[(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone
CID 22871569
cyclopentyl(phenyl)methanone;2-cyclopentyl-2-phenyloxirane
CID 159892140
(1-benzoylcyclooctyl)-phenylmethanone
CID 175521310
1-phenyl-2-oxabicyclo[4.1.0]heptane
CID 154332997
(4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone
CID 19833405
[2-azido-1-(2-azido-1-benzylcyclopentyl)oxycyclopentyl]methylbenzene
CID 141133815
(4S,9S)-4,9-diazidospiro[4.4]nonane
CID 58321015
4-azido-1-(8-phenyl-1,4-dioxaspiro[4.5]decan-8-yl)piperidine
CID 10337449
phenyl-(2-phenylaziridin-2-yl)methanone
CID 141297159

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-azido-2-phenyloxan-2-yl]-phenylmethanone?
The IUPAC name of [(2R,3S)-3-azido-2-phenyloxan-2-yl]-phenylmethanone (CID 139185418) is [(2R,3S)-3-azido-2-phenyloxan-2-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3S)-3-azido-2-phenyloxan-2-yl]-phenylmethanone?
The canonical SMILES for [(2R,3S)-3-azido-2-phenyloxan-2-yl]-phenylmethanone is [N-]=[N+]=N[C@H]1CCCO[C@]1(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S)-3-azido-2-phenyloxan-2-yl]-phenylmethanone?
The InChIKey is DKXVCAINFJAVQQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H17N3O2/c19-21-20-16-12-7-13-23-18(16,15-10-5-2-6-11-15)17(22)14-8-3-1-4-9-14/h1-6,8-11,16H,7,12-13H2/t16-,18+/m0/s1.
What are the key properties of [(2R,3S)-3-azido-2-phenyloxan-2-yl]-phenylmethanone?
[(2R,3S)-3-azido-2-phenyloxan-2-yl]-phenylmethanone has a molecular weight of 307.35 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-azido-2-phenyloxan-2-yl]-phenylmethanone is sourced from PubChem (CID 139185418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).