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

C16H15FN6O5 — CID 44817948

IUPAC(6S)-6-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESCOc1ccc(-n2cc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)nn2)cc1F
InChIInChI=1S/C16H15FN6O5/c1-26-14-3-2-11(4-13(14)17)22-5-10(19-20-22)8-27-12-6-21-7-15(23(24)25)18-16(21)28-9-12/h2-5,7,12H,6,8-9H2,1H3/t12-/m0/s1
InChIKeyZPJUCDFHSBBTRG-LBPRGKRZSA-N
MW390.33 g/mol
LogP1.50
Rot. Bonds6

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

(6S)-6-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 44817948) has the molecular formula C16H15FN6O5 and a molecular weight of 390.33 g/mol. Its IUPAC name is (6S)-6-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-6-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID44817948
Molecular FormulaC16H15FN6O5
Molecular Weight390.33 g/mol
Exact Mass390.11
IUPAC Name(6S)-6-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESCOc1ccc(-n2cc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)nn2)cc1F
InChIInChI=1S/C16H15FN6O5/c1-26-14-3-2-11(4-13(14)17)22-5-10(19-20-22)8-27-12-6-21-7-15(23(24)25)18-16(21)28-9-12/h2-5,7,12H,6,8-9H2,1H3/t12-/m0/s1
InChIKeyZPJUCDFHSBBTRG-LBPRGKRZSA-N
XLogP1.50
TPSA119.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Related Compounds

CID 6480466
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CID 137634027
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CID 50913782
CID 50913782
CID 476514
CID 476514
CID 11756905
CID 11756905
CID 44627269
CID 44627269
CID 44820269
CID 44820269
CID 44820425
CID 44820425
CID 50916528
CID 50916528
CID 102503364
CID 102503364
CID 117794308
CID 117794308
CID 44817947
CID 44817947

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-6-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 44817948) is (6S)-6-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-6-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-6-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is COc1ccc(-n2cc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)nn2)cc1F.
What is the InChIKey of (6S)-6-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is ZPJUCDFHSBBTRG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15FN6O5/c1-26-14-3-2-11(4-13(14)17)22-5-10(19-20-22)8-27-12-6-21-7-15(23(24)25)18-16(21)28-9-12/h2-5,7,12H,6,8-9H2,1H3/t12-/m0/s1.
What are the key properties of (6S)-6-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-6-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 390.33 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 44817948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).