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

C19H16FN5O4 — CID 56946076

IUPAC1-[3-(4-fluorophenyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea
SMILESO=C(Nc1cccc(-c2ccc(F)cc2)c1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C19H16FN5O4/c20-14-6-4-12(5-7-14)13-2-1-3-15(8-13)21-18(26)22-16-9-24-10-17(25(27)28)23-19(24)29-11-16/h1-8,10,16H,9,11H2,(H2,21,22,26)/t16-/m0/s1
InChIKeyPDARIJDAWGJLJU-INIZCTEOSA-N
MW397.37 g/mol
LogP3.18
Rot. Bonds4

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

1-[3-(4-fluorophenyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea (PubChem CID 56946076) has the molecular formula C19H16FN5O4 and a molecular weight of 397.37 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea
PubChem CID56946076
Molecular FormulaC19H16FN5O4
Molecular Weight397.37 g/mol
Exact Mass397.12
IUPAC Name1-[3-(4-fluorophenyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea
SMILESO=C(Nc1cccc(-c2ccc(F)cc2)c1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C19H16FN5O4/c20-14-6-4-12(5-7-14)13-2-1-3-15(8-13)21-18(26)22-16-9-24-10-17(25(27)28)23-19(24)29-11-16/h1-8,10,16H,9,11H2,(H2,21,22,26)/t16-/m0/s1
InChIKeyPDARIJDAWGJLJU-INIZCTEOSA-N
XLogP3.18
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[3-(4-fluorophenyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea?
The IUPAC name of 1-[3-(4-fluorophenyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea (CID 56946076) is 1-[3-(4-fluorophenyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea.
What is the SMILES notation for 1-[3-(4-fluorophenyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea?
The canonical SMILES for 1-[3-(4-fluorophenyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea is O=C(Nc1cccc(-c2ccc(F)cc2)c1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1.
What is the InChIKey of 1-[3-(4-fluorophenyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea?
The InChIKey is PDARIJDAWGJLJU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16FN5O4/c20-14-6-4-12(5-7-14)13-2-1-3-15(8-13)21-18(26)22-16-9-24-10-17(25(27)28)23-19(24)29-11-16/h1-8,10,16H,9,11H2,(H2,21,22,26)/t16-/m0/s1.
What are the key properties of 1-[3-(4-fluorophenyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea?
1-[3-(4-fluorophenyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea has a molecular weight of 397.37 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea is sourced from PubChem (CID 56946076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).