[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-(4-fluorophenyl)phenyl]carbamate

C19H15FN4O5 — CID 56946501

IUPAC[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-(4-fluorophenyl)phenyl]carbamate
SMILESO=C(Nc1ccc(-c2ccc(F)cc2)cc1)O[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C19H15FN4O5/c20-14-5-1-12(2-6-14)13-3-7-15(8-4-13)21-19(25)29-16-9-23-10-17(24(26)27)22-18(23)28-11-16/h1-8,10,16H,9,11H2,(H,21,25)/t16-/m0/s1
InChIKeyLCRNPQTYSMXYBX-INIZCTEOSA-N
MW398.35 g/mol
LogP3.61
Rot. Bonds4

About [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-(4-fluorophenyl)phenyl]carbamate

[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-(4-fluorophenyl)phenyl]carbamate (PubChem CID 56946501) has the molecular formula C19H15FN4O5 and a molecular weight of 398.35 g/mol. Its IUPAC name is [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-(4-fluorophenyl)phenyl]carbamate.

Molecular Properties

Compound Name[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-(4-fluorophenyl)phenyl]carbamate
PubChem CID56946501
Molecular FormulaC19H15FN4O5
Molecular Weight398.35 g/mol
Exact Mass398.10
IUPAC Name[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-(4-fluorophenyl)phenyl]carbamate
SMILESO=C(Nc1ccc(-c2ccc(F)cc2)cc1)O[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C19H15FN4O5/c20-14-5-1-12(2-6-14)13-3-7-15(8-4-13)21-19(25)29-16-9-23-10-17(24(26)27)22-18(23)28-11-16/h1-8,10,16H,9,11H2,(H,21,25)/t16-/m0/s1
InChIKeyLCRNPQTYSMXYBX-INIZCTEOSA-N
XLogP3.61
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
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)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-(4-fluorophenyl)phenyl]carbamate?
The IUPAC name of [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-(4-fluorophenyl)phenyl]carbamate (CID 56946501) is [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-(4-fluorophenyl)phenyl]carbamate.
What is the SMILES notation for [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-(4-fluorophenyl)phenyl]carbamate?
The canonical SMILES for [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-(4-fluorophenyl)phenyl]carbamate is O=C(Nc1ccc(-c2ccc(F)cc2)cc1)O[C@@H]1COc2nc([N+](=O)[O-])cn2C1.
What is the InChIKey of [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-(4-fluorophenyl)phenyl]carbamate?
The InChIKey is LCRNPQTYSMXYBX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H15FN4O5/c20-14-5-1-12(2-6-14)13-3-7-15(8-4-13)21-19(25)29-16-9-23-10-17(24(26)27)22-18(23)28-11-16/h1-8,10,16H,9,11H2,(H,21,25)/t16-/m0/s1.
What are the key properties of [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-(4-fluorophenyl)phenyl]carbamate?
[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-(4-fluorophenyl)phenyl]carbamate has a molecular weight of 398.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl] N-[4-(4-fluorophenyl)phenyl]carbamate is sourced from PubChem (CID 56946501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).