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

C16H14FN5O4 — CID 44820427

IUPAC(6S)-6-[[1-(4-fluorophenyl)pyrazol-3-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccn(-c3ccc(F)cc3)n1)C2
InChIInChI=1S/C16H14FN5O4/c17-11-1-3-13(4-2-11)21-6-5-12(19-21)9-25-14-7-20-8-15(22(23)24)18-16(20)26-10-14/h1-6,8,14H,7,9-10H2/t14-/m0/s1
InChIKeyXKQQHOPKMLPTJL-AWEZNQCLSA-N
MW359.32 g/mol
LogP2.09
Rot. Bonds5

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

(6S)-6-[[1-(4-fluorophenyl)pyrazol-3-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 44820427) has the molecular formula C16H14FN5O4 and a molecular weight of 359.32 g/mol. Its IUPAC name is (6S)-6-[[1-(4-fluorophenyl)pyrazol-3-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-6-[[1-(4-fluorophenyl)pyrazol-3-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID44820427
Molecular FormulaC16H14FN5O4
Molecular Weight359.32 g/mol
Exact Mass359.10
IUPAC Name(6S)-6-[[1-(4-fluorophenyl)pyrazol-3-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccn(-c3ccc(F)cc3)n1)C2
InChIInChI=1S/C16H14FN5O4/c17-11-1-3-13(4-2-11)21-6-5-12(19-21)9-25-14-7-20-8-15(22(23)24)18-16(20)26-10-14/h1-6,8,14H,7,9-10H2/t14-/m0/s1
InChIKeyXKQQHOPKMLPTJL-AWEZNQCLSA-N
XLogP2.09
TPSA97.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[1-(4-fluorophenyl)pyrazol-3-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-6-[[1-(4-fluorophenyl)pyrazol-3-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 44820427) is (6S)-6-[[1-(4-fluorophenyl)pyrazol-3-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-6-[[1-(4-fluorophenyl)pyrazol-3-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-6-[[1-(4-fluorophenyl)pyrazol-3-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccn(-c3ccc(F)cc3)n1)C2.
What is the InChIKey of (6S)-6-[[1-(4-fluorophenyl)pyrazol-3-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is XKQQHOPKMLPTJL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14FN5O4/c17-11-1-3-13(4-2-11)21-6-5-12(19-21)9-25-14-7-20-8-15(22(23)24)18-16(20)26-10-14/h1-6,8,14H,7,9-10H2/t14-/m0/s1.
What are the key properties of (6S)-6-[[1-(4-fluorophenyl)pyrazol-3-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-6-[[1-(4-fluorophenyl)pyrazol-3-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 359.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[1-(4-fluorophenyl)pyrazol-3-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 44820427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).