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

C18H15FN6O4 — CID 56946288

IUPAC1-[4-(6-fluoro-3-pyridinyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea
SMILESO=C(Nc1ccc(-c2ccc(F)nc2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C18H15FN6O4/c19-15-6-3-12(7-20-15)11-1-4-13(5-2-11)21-17(26)22-14-8-24-9-16(25(27)28)23-18(24)29-10-14/h1-7,9,14H,8,10H2,(H2,21,22,26)/t14-/m0/s1
InChIKeyBPSNMPDLADISBS-AWEZNQCLSA-N
MW398.35 g/mol
LogP2.58
Rot. Bonds4

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

1-[4-(6-fluoro-3-pyridinyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea (PubChem CID 56946288) has the molecular formula C18H15FN6O4 and a molecular weight of 398.35 g/mol. Its IUPAC name is 1-[4-(6-fluoro-3-pyridinyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea.

Molecular Properties

Compound Name1-[4-(6-fluoro-3-pyridinyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea
PubChem CID56946288
Molecular FormulaC18H15FN6O4
Molecular Weight398.35 g/mol
Exact Mass398.11
IUPAC Name1-[4-(6-fluoro-3-pyridinyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea
SMILESO=C(Nc1ccc(-c2ccc(F)nc2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C18H15FN6O4/c19-15-6-3-12(7-20-15)11-1-4-13(5-2-11)21-17(26)22-14-8-24-9-16(25(27)28)23-18(24)29-10-14/h1-7,9,14H,8,10H2,(H2,21,22,26)/t14-/m0/s1
InChIKeyBPSNMPDLADISBS-AWEZNQCLSA-N
XLogP2.58
TPSA124.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[4-(6-fluoro-3-pyridinyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea?
The IUPAC name of 1-[4-(6-fluoro-3-pyridinyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea (CID 56946288) is 1-[4-(6-fluoro-3-pyridinyl)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-[4-(6-fluoro-3-pyridinyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea?
The canonical SMILES for 1-[4-(6-fluoro-3-pyridinyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea is O=C(Nc1ccc(-c2ccc(F)nc2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1.
What is the InChIKey of 1-[4-(6-fluoro-3-pyridinyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea?
The InChIKey is BPSNMPDLADISBS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H15FN6O4/c19-15-6-3-12(7-20-15)11-1-4-13(5-2-11)21-17(26)22-14-8-24-9-16(25(27)28)23-18(24)29-10-14/h1-7,9,14H,8,10H2,(H2,21,22,26)/t14-/m0/s1.
What are the key properties of 1-[4-(6-fluoro-3-pyridinyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea?
1-[4-(6-fluoro-3-pyridinyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea has a molecular weight of 398.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoro-3-pyridinyl)phenyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea is sourced from PubChem (CID 56946288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).