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

C20H18FN5O4 — CID 56946291

IUPAC1-[[4-(4-fluorophenyl)phenyl]methyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea
SMILESO=C(NCc1ccc(-c2ccc(F)cc2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C20H18FN5O4/c21-16-7-5-15(6-8-16)14-3-1-13(2-4-14)9-22-19(27)23-17-10-25-11-18(26(28)29)24-20(25)30-12-17/h1-8,11,17H,9-10,12H2,(H2,22,23,27)/t17-/m0/s1
InChIKeyIORKEBUTVQHWHU-KRWDZBQOSA-N
MW411.39 g/mol
LogP2.86
Rot. Bonds5

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

1-[[4-(4-fluorophenyl)phenyl]methyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea (PubChem CID 56946291) has the molecular formula C20H18FN5O4 and a molecular weight of 411.39 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenyl)phenyl]methyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea.

Molecular Properties

Compound Name1-[[4-(4-fluorophenyl)phenyl]methyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea
PubChem CID56946291
Molecular FormulaC20H18FN5O4
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name1-[[4-(4-fluorophenyl)phenyl]methyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea
SMILESO=C(NCc1ccc(-c2ccc(F)cc2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C20H18FN5O4/c21-16-7-5-15(6-8-16)14-3-1-13(2-4-14)9-22-19(27)23-17-10-25-11-18(26(28)29)24-20(25)30-12-17/h1-8,11,17H,9-10,12H2,(H2,22,23,27)/t17-/m0/s1
InChIKeyIORKEBUTVQHWHU-KRWDZBQOSA-N
XLogP2.86
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 52.86
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-[[4-(4-fluorophenyl)phenyl]methyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea?
The IUPAC name of 1-[[4-(4-fluorophenyl)phenyl]methyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea (CID 56946291) is 1-[[4-(4-fluorophenyl)phenyl]methyl]-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-(4-fluorophenyl)phenyl]methyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea?
The canonical SMILES for 1-[[4-(4-fluorophenyl)phenyl]methyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea is O=C(NCc1ccc(-c2ccc(F)cc2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1.
What is the InChIKey of 1-[[4-(4-fluorophenyl)phenyl]methyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea?
The InChIKey is IORKEBUTVQHWHU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18FN5O4/c21-16-7-5-15(6-8-16)14-3-1-13(2-4-14)9-22-19(27)23-17-10-25-11-18(26(28)29)24-20(25)30-12-17/h1-8,11,17H,9-10,12H2,(H2,22,23,27)/t17-/m0/s1.
What are the key properties of 1-[[4-(4-fluorophenyl)phenyl]methyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea?
1-[[4-(4-fluorophenyl)phenyl]methyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea has a molecular weight of 411.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-fluorophenyl)phenyl]methyl]-3-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]urea is sourced from PubChem (CID 56946291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).