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

C20H19FN4O4 — CID 25233066

IUPAC(6S)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OCc3ccc(F)cc3)cc1)C2
InChIInChI=1S/C20H19FN4O4/c21-16-5-1-15(2-6-16)12-28-18-7-3-14(4-8-18)9-22-17-10-24-11-19(25(26)27)23-20(24)29-13-17/h1-8,11,17,22H,9-10,12-13H2/t17-/m0/s1
InChIKeyIAUWUXBVWAJTEW-KRWDZBQOSA-N
MW398.39 g/mol
LogP3.06
Rot. Bonds7

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

(6S)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (PubChem CID 25233066) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is (6S)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.

Molecular Properties

Compound Name(6S)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
PubChem CID25233066
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name(6S)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OCc3ccc(F)cc3)cc1)C2
InChIInChI=1S/C20H19FN4O4/c21-16-5-1-15(2-6-16)12-28-18-7-3-14(4-8-18)9-22-17-10-24-11-19(25(26)27)23-20(24)29-13-17/h1-8,11,17,22H,9-10,12-13H2/t17-/m0/s1
InChIKeyIAUWUXBVWAJTEW-KRWDZBQOSA-N
XLogP3.06
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.06
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)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The IUPAC name of (6S)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine (CID 25233066) is (6S)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine.
What is the SMILES notation for (6S)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The canonical SMILES for (6S)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OCc3ccc(F)cc3)cc1)C2.
What is the InChIKey of (6S)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
The InChIKey is IAUWUXBVWAJTEW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19FN4O4/c21-16-5-1-15(2-6-16)12-28-18-7-3-14(4-8-18)9-22-17-10-24-11-19(25(26)27)23-20(24)29-13-17/h1-8,11,17,22H,9-10,12-13H2/t17-/m0/s1.
What are the key properties of (6S)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine?
(6S)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine has a molecular weight of 398.39 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-amine is sourced from PubChem (CID 25233066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).