(6S)-6-[[4-(2-fluoro-6-methoxyphenyl)phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

C20H18FN3O5 — CID 44627222

IUPAC(6S)-6-[[4-(2-fluoro-6-methoxyphenyl)phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESCOc1cccc(F)c1-c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1
InChIInChI=1S/C20H18FN3O5/c1-27-17-4-2-3-16(21)19(17)14-7-5-13(6-8-14)11-28-15-9-23-10-18(24(25)26)22-20(23)29-12-15/h2-8,10,15H,9,11-12H2,1H3/t15-/m0/s1
InChIKeyNKAULLJIIRVHQS-HNNXBMFYSA-N
MW399.38 g/mol
LogP3.58
Rot. Bonds6

About (6S)-6-[[4-(2-fluoro-6-methoxyphenyl)phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

(6S)-6-[[4-(2-fluoro-6-methoxyphenyl)phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 44627222) has the molecular formula C20H18FN3O5 and a molecular weight of 399.38 g/mol. Its IUPAC name is (6S)-6-[[4-(2-fluoro-6-methoxyphenyl)phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-6-[[4-(2-fluoro-6-methoxyphenyl)phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID44627222
Molecular FormulaC20H18FN3O5
Molecular Weight399.38 g/mol
Exact Mass399.12
IUPAC Name(6S)-6-[[4-(2-fluoro-6-methoxyphenyl)phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESCOc1cccc(F)c1-c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1
InChIInChI=1S/C20H18FN3O5/c1-27-17-4-2-3-16(21)19(17)14-7-5-13(6-8-14)11-28-15-9-23-10-18(24(25)26)22-20(23)29-12-15/h2-8,10,15H,9,11-12H2,1H3/t15-/m0/s1
InChIKeyNKAULLJIIRVHQS-HNNXBMFYSA-N
XLogP3.58
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[4-(2-fluoro-6-methoxyphenyl)phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-6-[[4-(2-fluoro-6-methoxyphenyl)phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 44627222) is (6S)-6-[[4-(2-fluoro-6-methoxyphenyl)phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-6-[[4-(2-fluoro-6-methoxyphenyl)phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-6-[[4-(2-fluoro-6-methoxyphenyl)phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is COc1cccc(F)c1-c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1.
What is the InChIKey of (6S)-6-[[4-(2-fluoro-6-methoxyphenyl)phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is NKAULLJIIRVHQS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18FN3O5/c1-27-17-4-2-3-16(21)19(17)14-7-5-13(6-8-14)11-28-15-9-23-10-18(24(25)26)22-20(23)29-12-15/h2-8,10,15H,9,11-12H2,1H3/t15-/m0/s1.
What are the key properties of (6S)-6-[[4-(2-fluoro-6-methoxyphenyl)phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-6-[[4-(2-fluoro-6-methoxyphenyl)phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 399.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[4-(2-fluoro-6-methoxyphenyl)phenyl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 44627222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).